IngredientID 1546
2alpha,5alpha,7beta,13alpha-tetraacetoxy-10beta-hydroxy-2(3→20)abeotaxan-9-one
C28H38O10
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1546
- Core Entity Id
- 4908
- Source Entity Count
- 1
- Preferred Name
- 2alpha,5alpha,7beta,13alpha-tetraacetoxy-10beta-hydroxy-2(3→20)abeotaxan-9-one
- Name En
- Pubchem Id
- 101006401
- Smiles Canonical
- CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)C)C)O
- Molecular Formula
- C28H38O10
- Molecular Weight
- 534.6020
- Inchikey
- GZWOMXLDPAAKLO-IANSKHESSA-N
- Inchi
- InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/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)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7459
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,5alpha,7beta,13alpha-tetraacetoxy-10beta-hydroxy-2(3→20)abeotaxan-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,5alpha,7beta,13alpha-tetraacetoxy-10beta-hydroxy-2(3→20)abeotaxan-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005246
Npass
NPC273589
Tcmid
21013
Pub Chem
101006401
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/m0/s1
Mol Wt
534.6020000000004
Mol Log P
2.745900000000002
In Ch Ikey
GZWOMXLDPAAKLO-IANSKHESSA-N
Num Hdonors
1
Drug Likeness
0.325
Num Hacceptors
10
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)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)O
Canonical Smiles
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)C)C)O
Molecular Formula
C28H38O10
Num Rotatable Bonds
4