MangroveNP v0.6
关于 MangroveNP / About MangroveNP
中文
MangroveNP 是一个基于文献整理的红树林群落天然产物结构与文献证据库。收录单位为原始研究论文中报道的"化合物–来源–文献"关联：从红树林植物，或从具有可追溯红树林来源（宿主、组织、采样地点或潮间带沉积物/土壤）的真菌、细菌/放线菌等微生物中分离鉴定的化合物。本库不声称穷尽收录。
当前公开版本：MangroveNP v0.6
- 本网站与下载文件（mangrovenp-v0.6-public.json）仅提供经整理的开放许可公开层；候选/交叉对照层不公开。
- v0.6 公开层规模：6,234 条记录 / 5,773 个唯一 InChIKey（已移除 v0.5 冻结后发现的 15 条勘误记录）
- v0.6 公开文献证据层（data/mangrovenp-v0.6-literature.json）：6,234 条化合物条目（每条公开记录一条）、共 9,823 条逐条证据，来自 901 篇文献；仅保留被公开化合物记录引用的文献来源
- 数据许可：CC BY 4.0（详见"许可与归属"）
论文所用冻结版本 v0.5
- 文献整理的化合物记录：10,614 条
- 保留结构的记录：7,444 条（6,826 个唯一 InChIKey）
- v0.5 开放许可公开层（冻结、论文所用）：6,249 条记录 / 5,783 个唯一 InChIKey；其余 1,195 条受来源许可限制，不对外提供
- 全库 7,444 条记录的结构来源为数据库查询（n = 5,934）、OPSIN 2.8.0 名称转结构（n = 839）与 PubChem 名称查询（n = 671）。每条结构附匹配置信度与许可层级。
- 公开层结构：公开文件中的结构仅取自 CC0 来源（COCONUT 与 LOTUS），或由 OPSIN 2.8.0 根据原始文献报道的系统名生成。NPAtlas、CMNPD、IMPPAT、NPASS 与 PubChem 在整理过程中用于结构交叉核对；除交叉引用标识符（PubChem CID、Wikidata QID、ChEBI ID 与候选 CAS 号）外，不再分发这些来源的结构或其他数据。
- 独立盲审抽样（修正后，明确判定样本）：59/60 = 0.983（Wilson 95% CI 0.911–0.997）
本库定位为红树林生态位专题结构库，服务于去重复（dereplication）、化学空间分析与化合物库设计，并公开结构质控过程；不是生物活性数据库，也不提供临床用药建议。
建设与维护单位
广东省红树林湿地药用资源开发与利用工程技术研究中心（粤科函社字〔2023〕172号），依托广东医科大学海洋与热带医学学院建设。
- 网站地址：即将公布
- 数据归档：Zenodo（DOI 即将公布）
- 联系邮箱：即将公布
English
MangroveNP is a literature-compiled database of natural-product structures and literature evidence from mangrove communities. The unit of inclusion is a compound–source–publication association reported in a primary research article: compounds isolated and identified from mangrove plants, or from fungi, bacteria/actinomycetes and other microorganisms with traceable mangrove provenance (host, tissue, site, or intertidal sediment/soil). Exhaustive coverage is not claimed.
Current public version: MangroveNP v0.6
- This website and the download file (mangrovenp-v0.6-public.json) provide only the curated, openly licensed public layer; the candidate/crosswalk layer is not public.
- v0.6 public layer: 6,234 records / 5,773 unique InChIKeys (the 15 erratum records found after the v0.5 freeze have been removed)
- v0.6 public literature evidence layer (data/mangrovenp-v0.6-literature.json): 6,234 compound entries (one per public record) with 9,823 evidence items from 901 sources; only literature sources cited by a public compound record are kept
- Data licence: CC BY 4.0 (see Licence and attribution)
Frozen release used in the paper: v0.5
- Literature-compiled compound records: 10,614
- Structure-resolved records: 7,444 (6,826 unique InChIKeys)
- v0.5 openly licensed public layer (frozen, used in the paper): 6,249 records / 5,783 unique InChIKeys; the remaining 1,195 records are licence-restricted and not served publicly
- Across all 7,444 records: Structures originated from database lookups (n = 5,934), name-to-structure conversion with OPSIN 2.8.0 (n = 839), and PubChem name lookup (n = 671). Every structure carries a match-confidence and licence tier.
- Public-layer structures: Structures in the public files come only from CC0 sources (COCONUT and LOTUS) or were generated with OPSIN 2.8.0 from the systematic names reported in the original publications. NPAtlas, CMNPD, IMPPAT, NPASS and PubChem were used for structure cross-checking during curation; no structures or other data from these sources are redistributed, except the cross-reference identifiers (PubChem CID, Wikidata QID, ChEBI ID and candidate CAS numbers).
- Independent blind accuracy sample (post-correction, definitive verdicts): 59/60 = 0.983 (Wilson 95% CI 0.911–0.997)
MangroveNP is a mangrove-niche specialty structure library for dereplication, chemical-space context and library design, with transparent structure QC. It is not a bioactivity database and gives no clinical or medical advice.
Built and maintained by
Guangdong Provincial Engineering Technology Research Center for Development and Utilization of Medicinal Resources in Mangrove Wetlands (approval 粤科函社字〔2023〕172号), led by the School of Marine and Tropical Medicine, Guangdong Medical University (广东医科大学海洋与热带医学学院). Official English name of the school: Coming soon.
- Website: Coming soon
- Archive: Zenodo (DOI coming soon)
- Contact: Coming soon
数据许可：CC BY 4.0 · Data licence: CC BY 4.0 — 许可与引用 · License & citation