IngredientID 9100
9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
C24H36O6
Relationship Network
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9100
- Core Entity Id
- 13281
- Source Entity Count
- 1
- Preferred Name
- 9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
- Name En
- Pubchem Id
- 5316610
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1O)O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C24H36O6
- Molecular Weight
- 420.5460
- Inchikey
- VPEDJANREBSEFC-OPCNYFGASA-N
- Inchi
- InChI=1S/C24H36O6/c1-12-17-10-16-11-19(28)13(2)20(23(16,5)6)21(29-14(3)25)22(30-15(4)26)24(17,7)9-8-18(12)27/h16-19,21-22,27-28H,1,8-11H2,2-7H3/t16?,17-,18+,19+,21-,22+,24-/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3104
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9alpha,10beta-Diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9α,10β-diacetoxy-5α,13α-dihydroxy-4(20),11-taxadiene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9α,10β-diacetoxy-5α,13α-dihydroxy-4(20),11-taxadiene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014036
Npass
NPC57162
Tcmid
308815293
Pub Chem
5316610
Tcmbank
TCMBANKIN026958
Etcm Ingredient
9alpha,10beta-Diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene
Itcmdb Generated
ITX-INGREDIENT-9C1AF7987D63
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O6/c1-12-17-10-16-11-19(28)13(2)20(23(16,5)6)21(29-14(3)25)22(30-15(4)26)24(17,7)9-8-18(12)27/h16-19,21-22,27-28H,1,8-11H2,2-7H3/t16?,17-,18+,19+,21-,22+,24-/m1/s1
Mol Wt
420.5460000000002
Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1O)O)C)OC(=O)C)OC(=O)C
Mol Log P
3.310400000000003
In Ch Ikey
VPEDJANREBSEFC-OPCNYFGASA-N
Num Hdonors
2
Drug Likeness
0.526
Num Hacceptors
6
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1O)O)C)OC(=O)C)OC(=O)C
Molecular Weight
420.250
Molecular Formula
C24H36O6
Molecular Formula
C24H36O6
Molecular Formula
C24H36O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.997
Quantitative Estimate Of Drug Likeness（Qed）
0.526