Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6376
- Core Entity Id
- 10266
- Source Entity Count
- 1
- Preferred Name
- Blumenol b
- Name En
- Pubchem Id
- 14135402
- Smiles Canonical
- CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.3160
- Inchikey
- CWOFGGNDZOPNFG-ZWNOBZJWSA-N
- Inchi
- InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@]1(CC[C@@H](C)O)O)(C)C
- Cas Id
- Ob Score
- 30.0490
- Mol Logp
- 1.8238
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S)-4-Hydroxy-4-[(3R)-3-Hydroxybutyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-Hydroxy-4-[(3R)-3-Hydroxybutyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4s)-4-hydroxy-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-4-hydroxy-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blumenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blumenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
blumenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-HYDROXY-4-[(3R)-3-HYDROXYBUTYL]-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-HYDROXY-4-[(3R)-3-HYDROXYBUTYL]-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
36151-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
36151-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydrovomifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydrovomifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761422
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761422
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444659
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444659
Role
alias
Source
HERB_v2
Preferred
No
Name
CWOFGGNDZOPNFG-ZWNOBZJWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CWOFGGNDZOPNFG-ZWNOBZJWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrovomifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrovomifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2944
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2944
Role
alias
Source
itcmdb_public
Preferred
No
Name
blumenol B
Role
alias
Source
HERB_v2
Preferred
No
Name
blumenol B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-4-Hydroxy-4-[(3R)-3-Hydroxybutyl]-3,5,5-Trimethylcyclohex-2-En-1-One(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-one(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-1-cyclohex-2-enone(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one36151-01-67,8-DihydrovomifoliolAKOS040761422CHEMBL444659CWOFGGNDZOPNFG-ZWNOBZJWSA-NDihydrovomifoliolHY-N2944
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010886HBIN018686
Npass
NPC111520NPC81870
Tcmid
32652
Tcmsp
MOL012621
Sym Map
SMIT13361
Pub Chem
1413540225755221
Tcmbank
TCMBANKIN015659TCMBANKIN017251
Etcm Ingredient
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-oneBlumenol B
Itcmdb Generated
ITX-INGREDIENT-1302E12717E8ITX-INGREDIENT-B5B2D4F408B3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1
Mol Wt
226.316
Smiles
CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
Mol Log P
1.8238
Version
v1,v2
In Ch Ikey
CWOFGGNDZOPNFG-ZWNOBZJWSA-N
Ob Score
30.04899830.0489983630.049
Suppress
0
Num Hdonors
2
Drug Likeness
0.771
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=O)CC([C@]1(CC[C@@H](C)O)O)(C)C
Molecule Weight
226.35
Canonical Smiles
CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
Herb Alias Names
blumenol B36151-01-67,8-DihydrovomifoliolDihydrovomifoliolCHEMBL444659(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-oneBlumenol BCWOFGGNDZOPNFG-ZWNOBZJWSA-NHY-N2944AKOS040761422
Molecular Weight
226.160
Molecular Weight
226.31 g/mol226.35
Molecular Formula
C13H22O3
Molecular Formula
C13H22O3
Molecular Formula
C13H22O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.2650.770
Quantitative Estimate Of Drug Likeness（Qed）
0.771