Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3831
- Core Entity Id
- 7445
- Source Entity Count
- 1
- Preferred Name
- 3alpha-acetoxydiversifolol
- Name En
- Pubchem Id
- 11120895
- Smiles Canonical
- CC(=O)OC1CCC2(CCC(CC2C1(C)O)C=CC(=O)OC)C
- Molecular Formula
- C18H28O5
- Molecular Weight
- 324.4170
- Inchikey
- BWEZAELZEOOOJT-POCSJANHSA-N
- Inchi
- InChI=1S/C18H28O5/c1-12(19)23-15-8-10-17(2)9-7-13(5-6-16(20)22-4)11-14(17)18(15,3)21/h5-6,13-15,21H,7-11H2,1-4H3/b6-5+/t13-,14-,15-,17+,18+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)/C=C/C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6147
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha-Acetoxydiversifolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-acetoxydiversifolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-acetoxydiversifolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL464699
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464699
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-3-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-3-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha-AcetoxydiversifololCHEMBL464699methyl (E)-3-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007935
Npass
NPC82876
Tcmid
175
Pub Chem
11120895
Etcm Ingredient
3-alpha-Acetoxydiversifolol
Itcmdb Generated
ITX-INGREDIENT-92A48F8E93BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H28O5/c1-12(19)23-15-8-10-17(2)9-7-13(5-6-16(20)22-4)11-14(17)18(15,3)21/h5-6,13-15,21H,7-11H2,1-4H3/b6-5+/t13-,14-,15-,17+,18+/m1/s1
Mol Wt
324.4170000000001
Mol Log P
2.614700000000001
In Ch Ikey
BWEZAELZEOOOJT-POCSJANHSA-N
Num Hdonors
1
Drug Likeness
0.638
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)/C=C/C(=O)OC)C
Canonical Smiles
CC(=O)OC1CCC2(CCC(CC2C1(C)O)C=CC(=O)OC)C
Herb Alias Names
CHEMBL464699methyl (E)-3-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
Molecular Weight
324.190
Molecular Formula
C18H28O5
Molecular Formula
C18H28O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.730
Quantitative Estimate Of Drug Likeness（Qed）
0.638