Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5892
- Core Entity Id
- 9734
- Source Entity Count
- 1
- Preferred Name
- 4-deacetyl-11(15-1)-abeo-baccatinvi
- Name En
- Pubchem Id
- 162992705
- Smiles Canonical
- CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(O)[C@@H]1[C@@H]2OC(=O)c1ccccc1
- Molecular Formula
- C35H44O13
- Molecular Weight
- 672.2800
- Inchikey
- FOSCWOYKONUUII-RNYRKBRWSA-N
- Inchi
- InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)41)26(17)27(46-20(4)38)29(47-21(5)39)33(8)24(45-19(3)37)14-25-35(42,16-43-25)28(33)30(34)48-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30,41-42H,14-16H2,1-8H3/t23-,24-,25+,27+,28+,29+,30-,33+,34-,35-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.4000
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 181.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Deacetyl-11(15-1)-abeo-baccatinVI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Deacetyl-11(15-1)-abeo-baccatinVI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-deacetyl-11(15-1)-abeo-baccatinvi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-deacetyl-11(15-1)-abeo-baccatinvi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
杂交介质红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZA JIAO JIE ZHI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Media Yew (hybrid)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
杂交介质红豆杉ZA JIAO JIE ZHI HONG DOU SHANMedia Yew (hybrid)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010307HBIN010308
Tcmid
260384709
Tcmbank
TCMBANKIN040955TCMBANKIN041889
Etcm Ingredient
4-Deacetyl-11(15-1)-abeo-baccatinVI
Itcmdb Generated
ITX-INGREDIENT-453818314C37
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])[C@]2(C(C([H])([H])[H])(O[H])C([H])([H])[H])[C@@]([H])(OC(=O)c3c([H])c([H])c([H])c([H])c3[H])[C@]4([H])[C@@](C([H])([H])[H])([C@@]([H])(
OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC5([H])[H])[C@]45O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]
Tcm Name
杂交介质红豆杉
Tcm Name2
ZA JIAO JIE ZHI HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/1946.mol2/TCM_database/2007_3d_all/04710.mol2
Reference
662
Tcm Name En
Media Yew (hybrid)
Molecular Weight
672.280
Molecular Formula
C35H44O13
Molecular Formula
C35H44O13
Molecular Formula
C35H44O13
Fda Maximum Daily Dose (Fdamdd)
0.050
Quantitative Estimate Of Drug Likeness（Qed）
0.245