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
- 9116
- Core Entity Id
- 13299
- Source Entity Count
- 1
- Preferred Name
- 9alpha-hydroxyisopimara-8(14),15-dien-7-one
- Name En
- Pubchem Id
- 11347196
- Smiles Canonical
- CC1(CCCC2(C1CC(=O)C3=CC(CCC32O)(C)C=C)C)C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- RXEQRZFQTQKNLN-FRYIKTPZSA-N
- Inchi
- InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.4354
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-alpha-Hydroxyisopimara-8(14),15-dien-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9alpha-hydroxyisopimara-8(14),15-dien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9alpha-hydroxyisopimara-8(14),15-dien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
135710-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
135710-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3781400
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3781400
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-alpha-Hydroxyisopimara-8(14),15-dien-7-one(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one135710-96-2CHEMBL3781400
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014051
Npass
NPC152423
Tcmid
10258
Pub Chem
11347196
Etcm Ingredient
9-alpha-Hydroxyisopimara-8(14),15-dien-7-one
Itcmdb Generated
ITX-INGREDIENT-6DF9B9C26058
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1
Mol Wt
302.458
Mol Log P
4.435400000000005
In Ch Ikey
RXEQRZFQTQKNLN-FRYIKTPZSA-N
Num Hdonors
1
Drug Likeness
0.727
Num Hacceptors
2
Isomeric Smiles
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C
Canonical Smiles
CC1(CCCC2(C1CC(=O)C3=CC(CCC32O)(C)C=C)C)C
Herb Alias Names
CHEMBL3781400(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one135710-96-2
Molecular Weight
300.250
Molecular Formula
C21H32O
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.641