IngredientID 37431
10beta-acetoxy-2alpha,5alpha,7beta,9alpha-tetrahydroxytaxa-4(20),11-dien-13-one
C22H32O7
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37431
- Core Entity Id
- 56231
- Source Entity Count
- 1
- Preferred Name
- 10beta-acetoxy-2alpha,5alpha,7beta,9alpha-tetrahydroxytaxa-4(20),11-dien-13-one
- Name En
- Pubchem Id
- 641737
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- FNQIPMBDHMNBAB-DKQNLBHISA-N
- Inchi
- InChI=1S/C22H32O7/c1-9-14(25)8-15(26)22(6)16(9)18(27)12-7-13(24)10(2)17(21(12,4)5)19(20(22)28)29-11(3)23/h12,14-16,18-20,25-28H,1,7-8H2,2-6H3/t12-,14-,15-,16-,18+,19+,20-,22+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8894
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-beta-Acetoxy-2-alpha,5-alpha,7-beta,9-alpha-tetrahydroxytaxa-4(20),11-dien-13-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10beta-acetoxy-2alpha,5alpha,7beta,9alpha-tetrahydroxytaxa-4(20),11-dien-13-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10beta-acetoxy-2alpha,5alpha,7beta,9alpha-tetrahydroxytaxa-4(20),11-dien-13-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C22H32O7
Role
alias
Source
HERB_v2
Preferred
No
Name
C22H32O7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-beta-Acetoxy-2-alpha,5-alpha,7-beta,9-alpha-tetrahydroxytaxa-4(20),11-dien-13-oneC22H32O7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000063
Tcmid
288
Pub Chem
641737
Etcm Ingredient
10-beta-Acetoxy-2-alpha,5-alpha,7-beta,9-alpha-tetrahydroxytaxa-4(20),11-dien-13-one
Itcmdb Generated
ITX-INGREDIENT-01C9CCBFB651
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-9-14(25)8-15(26)22(6)16(9)18(27)12-7-13(24)10(2)17(21(12,4)5)19(20(22)28)29-11(3)23/h12,14-16,18-20,25-28H,1,7-8H2,2-6H3/t12-,14-,15-,16-,18+,19+,20-,22+/m0/s1
Mol Wt
408.4910000000001
Mol Log P
0.8893999999999997
In Ch Ikey
FNQIPMBDHMNBAB-DKQNLBHISA-N
Num Hdonors
4
Drug Likeness
0.375
Num Hacceptors
7
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C
Herb Alias Names
C22H32O7
Molecular Weight
408.210
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.375