Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16883
- Core Entity Id
- 21936
- Source Entity Count
- 1
- Preferred Name
- Diacetoxytetrahydroxytaxadiene
- Name En
- Pubchem Id
- 5316614
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1O)O)OC(=O)C)O)C)OC(=O)C)O
- Molecular Formula
- C24H36O8
- Molecular Weight
- 452.5440
- Inchikey
- VKCHKOJNPPGYCA-XKMMRERYSA-N
- Inchi
- InChI=1S/C24H36O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(30)10-16(28)12(2)17(22(24,5)6)19(29)21(23)32-14(4)26/h15-16,18-21,27-30H,1,8-10H2,2-7H3/t15-,16-,18-,19+,20-,21-,23+,24+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)O)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3961
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diacetoxytetrahydroxytaxadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diacetoxytetrahydroxytaxadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diacetoxytetrahydroxytaxadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
diacetoxytetrahydroxytaxadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红豆杉; 酱果紫杉; 红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN; JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Yew; Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红豆杉; 酱果紫杉; 红豆杉HONG DOU SHAN; JIANG GUO ZI SHANChinese Yew; Common Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023548
Tcmid
5317
Pub Chem
5316614
Tcmbank
TCMBANKIN030132TCMBANKIN054636
Etcm Ingredient
Diacetoxytetrahydroxytaxadiene
Itcmdb Generated
ITX-INGREDIENT-F005BE77CF2DITX-INGREDIENT-49D68770BD5E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(30)10-16(28)12(2)17(22(24,5)6)19(29)21(23)32-14(4)26/h15-16,18-21,27-30H,1,8-10H2,2-7H3/t15-,16-,18-,19+,20-,21-,23+,24+/m0/s1
Mol Wt
452.5440000000002
Smiles
CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1O)O)OC(=O)C)O)C)OC(=O)C)O
Mol Log P
1.3961
In Ch Ikey
VKCHKOJNPPGYCA-XKMMRERYSA-N
Tcm Name
红豆杉; 酱果紫杉; 红豆杉
Tcm Name2
HONG DOU SHAN; JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/2218.mol2
Reference
662, 695
Num Hdonors
4
Tcm Name En
Chinese Yew; Common Yew
Drug Likeness
0.365
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)O)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1O)O)OC(=O)C)O)C)OC(=O)C)O
Molecular Weight
452.240
Molecular Formula
C24H36O8
Molecular Formula
C24H36O8
Molecular Formula
C24H36O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.365