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
- 3827
- Core Entity Id
- 7441
- Source Entity Count
- 1
- Preferred Name
- 3alpha,7alpha-dihydroxy amorph-4-ene 3-acetate
- Name En
- Pubchem Id
- 21575639
- Smiles Canonical
- CC1CCC(C2C1CC(C(=C2)C)OC(=O)C)(C(C)C)O
- Molecular Formula
- C17H28O3
- Molecular Weight
- 280.4080
- Inchikey
- CPTQILMAQBXIFM-RDZAWVCESA-N
- Inchi
- InChI=1S/C17H28O3/c1-10(2)17(19)7-6-11(3)14-9-16(20-13(5)18)12(4)8-15(14)17/h8,10-11,14-16,19H,6-7,9H2,1-5H3/t11-,14+,15+,16-,17-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@]([C@@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C)(C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3175
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,7-alpha-Dihydroxy amorph-4-ene 3-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha,7alpha-dihydroxy amorph-4-ene 3-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha,7alpha-dihydroxy amorph-4-ene 3-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-alpha,7-alpha-Dihydroxy amorph-4-ene 3-acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007931
Npass
NPC308508
Tcmid
5754
Pub Chem
21575639
Etcm Ingredient
3-alpha,7-alpha-Dihydroxy amorph-4-ene 3-acetate
Itcmdb Generated
ITX-INGREDIENT-D72D770EE28A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H28O3/c1-10(2)17(19)7-6-11(3)14-9-16(20-13(5)18)12(4)8-15(14)17/h8,10-11,14-16,19H,6-7,9H2,1-5H3/t11-,14+,15+,16-,17-/m1/s1
Mol Wt
280.408
Mol Log P
3.317500000000003
In Ch Ikey
CPTQILMAQBXIFM-RDZAWVCESA-N
Num Hdonors
1
Drug Likeness
0.623
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@]([C@@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C)(C(C)C)O
Canonical Smiles
CC1CCC(C2C1CC(C(=C2)C)OC(=O)C)(C(C)C)O
Molecular Weight
280.200
Molecular Formula
C17H28O3
Molecular Formula
C17H28O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.623