IngredientID 6785
5alpha,9alpha,10beta,13alpha-tetraacetoxy-15-hydroxy-11(15→1)-abeo-taxa-4(20),11-diene
C28H40O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6785
- Core Entity Id
- 10721
- Source Entity Count
- 1
- Preferred Name
- 5alpha,9alpha,10beta,13alpha-tetraacetoxy-15-hydroxy-11(15→1)-abeo-taxa-4(20),11-diene
- Name En
- Pubchem Id
- 10875025
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C28H40O9
- Molecular Weight
- 520.6190
- Inchikey
- PROFXVGQKORHBE-MIKNCLLVSA-N
- Inchi
- InChI=1S/C28H40O9/c1-14-20-12-28(26(7,8)33)13-22(35-17(4)30)15(2)23(28)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5669
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5alpha,9alpha,10beta,13alpha-tetraacetoxy-15-hydroxy-11(15→1)-abeo-taxa-4(20),11-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha,9alpha,10beta,13alpha-tetraacetoxy-15-hydroxy-11(15→1)-abeo-taxa-4(20),11-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011397
Tcmid
21012
Pub Chem
10875025
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O9/c1-14-20-12-28(26(7,8)33)13-22(35-17(4)30)15(2)23(28)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1
Mol Wt
520.6190000000004
Mol Log P
3.566900000000002
In Ch Ikey
PROFXVGQKORHBE-MIKNCLLVSA-N
Num Hdonors
1
Drug Likeness
0.329
Num Hacceptors
9
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Formula
C28H40O9
Num Rotatable Bonds
5