IngredientID 1552
2alpha,7beta-diacetoxy-5alpha,10beta,13alpha-trihydroxy-2(3→20)abeotaxane-9-one
C24H34O8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1552
- Core Entity Id
- 4915
- Source Entity Count
- 1
- Preferred Name
- 2alpha,7beta-diacetoxy-5alpha,10beta,13alpha-trihydroxy-2(3→20)abeotaxane-9-one
- Name En
- Pubchem Id
- 24862000
- Smiles Canonical
- CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)O)C)O
- Molecular Formula
- C24H34O8
- Molecular Weight
- 450.5280
- Inchikey
- UKGACUYMCUJTGU-VCEFLQQNSA-N
- Inchi
- InChI=1S/C24H34O8/c1-11-18(31-12(2)25)8-15-17(28)7-14-10-24(6,19(9-16(14)27)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6043
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,7beta-diacetoxy-5alpha,10beta,13alpha-trihydroxy-2(3→20)abeotaxane-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,7beta-diacetoxy-5alpha,10beta,13alpha-trihydroxy-2(3→20)abeotaxane-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005253
Npass
NPC244471
Tcmid
5319
Pub Chem
24862000
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O8/c1-11-18(31-12(2)25)8-15-17(28)7-14-10-24(6,19(9-16(14)27)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1
Mol Wt
450.5280000000002
Mol Log P
1.6043
In Ch Ikey
UKGACUYMCUJTGU-VCEFLQQNSA-N
Num Hdonors
3
Drug Likeness
0.427
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)O
Canonical Smiles
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)O)C)O
Molecular Formula
C24H34O8
Num Rotatable Bonds
2