IngredientID 52254
10β-acetoxy-2α,5α,7β,9α-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
- 52254
- Core Entity Id
- 95265
- Source Entity Count
- 1
- Preferred Name
- 10β-acetoxy-2α,5α,7β,9α-tetrahydroxytaxa-4(20),11-dien-13-one
- Name En
- Pubchem Id
- 78201088
- Smiles Canonical
- C=C1C(O)CC(O)C2(C)C(O)C(OC(C)=O)C3=C(C)C(=O)CC(C(O)C12)C3(C)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.2100
- Inchikey
- FNQIPMBDHMNBAB-UHFFFAOYSA-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
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3000
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 124.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10β-Acetoxy-2α,5α,7β,9α-tetrahydroxytaxa-4(20),11-dien-13-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10β-acetoxy-2α,5α,7β,9α-tetrahydroxytaxa-4(20),11-dien-13-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN044428
Etcm Ingredient
10β-Acetoxy-2α,5α,7β,9α-tetrahydroxytaxa-4(20),11-dien-13-one
Itcmdb Generated
ITX-INGREDIENT-931EAF52BDAF
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C
Mol2 Path
/TCM_database/2007_3d_all/00288.mol2
Reference
3481
Molecular Weight
408.210
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Fda Maximum Daily Dose (Fdamdd)
0.623
Quantitative Estimate Of Drug Likeness（Qed）
0.378