Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11858
- Core Entity Id
- 16348
- Source Entity Count
- 1
- Preferred Name
- Austrotaxine
- Name En
- Pubchem Id
- 5321204
- Smiles Canonical
- CC1=C2C(=O)C(C3(C(CC(C2(C)C)C(C1OC(=O)C)OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C41H53NO13
- Molecular Weight
- 767.8690
- Inchikey
- ANDFUFYTIKMZJO-WKQJMUKVSA-N
- Inchi
- InChI=1S/C41H53NO13/c1-20-28-18-29-36(52-24(5)45)35(51-23(4)44)21(2)32(40(29,8)9)34(48)38(54-26(7)47)41(28,10)31(50-22(3)43)19-30(20)55-39(49)37(53-25(6)46)33(42(11)12)27-16-14-13-15-17-27/h13-17,28-31,33,35-38H,1,18-19H2,2-12H3/t28-,29-,30+,31+,33-,35-,36-,37-,38+,41+/m1/s1
- Isomeric Smiles
- CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3873
- Num H Donors
- 0
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Austrotaxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Austrotaxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Austrotaxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
austrotaxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
澳大利亚红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO DA LI YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AustraIia Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
澳大利亚红豆杉AO DA LI YA HONG DOU SHANAustraIia Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017387
Npass
NPC148461
Tcmid
2025
Pub Chem
5321204
Tcmbank
TCMBANKIN024766TCMBANKIN055191
Etcm Ingredient
Austrotaxine
Itcmdb Generated
ITX-INGREDIENT-91A463E1D592ITX-INGREDIENT-514FDC87997E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H53NO13/c1-20-28-18-29-36(52-24(5)45)35(51-23(4)44)21(2)32(40(29,8)9)34(48)38(54-26(7)47)41(28,10)31(50-22(3)43)19-30(20)55-39(49)37(53-25(6)46)33(42(11)12)27-16-14-13-15-17-27/h13-17,28-31,33,35-38H,1,18-19H2,2-12H3/t28-,29-,30+,31+,33-,35-,36-,37-,38+,41+/m1/s1
Mol Wt
767.8690000000003
Smiles
CC1=C2C(=O)C(C3(C(CC(C2(C)C)C(C1OC(=O)C)OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C
Mol Log P
4.387300000000003
In Ch Ikey
ANDFUFYTIKMZJO-WKQJMUKVSA-N
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/746.mol2
Reference
662
Num Hdonors
0
Tcm Name En
AustraIia Yew
Drug Likeness
0.186
Num Hacceptors
14
Isomeric Smiles
CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC1=C2C(=O)C(C3(C(CC(C2(C)C)C(C1OC(=O)C)OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C
Molecular Weight
767.350
Molecular Formula
C41H53NO13
Molecular Formula
C41H53NO13
Molecular Formula
C41H53NO13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.585
Quantitative Estimate Of Drug Likeness（Qed）
0.183