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
- 1489
- Core Entity Id
- 4845
- Source Entity Count
- 1
- Preferred Name
- 2alpha-hydroxy-2'beta-deacetylaustrospicatine
- Name En
- Pubchem Id
- 162840611
- Smiles Canonical
- C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@H]([C@@H](O)[C@H]12)C3(C)C
- Molecular Formula
- C39H53NO11
- Molecular Weight
- 711.3600
- Inchikey
- SAQTZGGCPBUYFY-KVTSHGAVSA-N
- Inchi
- InChI=1S/C39H53NO11/c1-20-30(51-32(45)18-28(40(10)11)26-15-13-12-14-16-26)19-31(48-23(4)42)39(9)33(20)35(46)27-17-29(47-22(3)41)21(2)34(38(27,7)8)36(49-24(5)43)37(39)50-25(6)44/h12-16,27-31,33,35-37,46H,1,17-19H2,2-11H3/t27-,28-,29+,30+,31+,33+,35-,36-,37+,39-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1000
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 155.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha-Hydroxy-2'beta-Deacetylaustrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha-Hydroxy-2'beta-Deacetylaustrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha-hydroxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha-hydroxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AustraIia Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2α-hydroxy-2'β-deacetylaustrospicatine
Role
alias
Source
HERB_v2
Preferred
No
Name
2α-hydroxy-2'β-deacetylaustrospicatine
Role
alias
Source
TCMBank
Preferred
No
Name
2α-hydroxy-2'β-deacetylaustrospicatine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AustraIia Yew2α-hydroxy-2'β-deacetylaustrospicatine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005282
Tcmid
311739958
Tcmbank
TCMBANKIN046715
Etcm Ingredient
2alpha-Hydroxy-2'beta-Deacetylaustrospicatine
Itcmdb Generated
ITX-INGREDIENT-F490F57A4123
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@@]1([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(OC(C([H])([H])[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N(C([H])([H])[H])C([H])
([H])[H])=O)C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=C(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)C4([H])[H]
Tcm Name
澳大利亚红豆杉
Tcm Name2
AO DA LI YA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/4023.mol2
Reference
662
Tcm Name En
AustraIia Yew
Herb Alias Names
2α-hydroxy-2'β-deacetylaustrospicatine
Molecular Weight
711.360
Molecular Formula
C39H53NO11
Molecular Formula
C39H53NO11
Molecular Formula
C39H53NO11
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.216