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
- 39271
- Core Entity Id
- 72153
- Source Entity Count
- 1
- Preferred Name
- 1alpha,7alpha,10alphah-guaia-4,11-dien-3-one
- Name En
- Pubchem Id
- 10082128
- Smiles Canonical
- CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- CESATEXQMONATC-UHTWSYAYSA-N
- Inchi
- InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1alpha,7alpha,10alphah-guaia-4,11-dien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1alpha,7alpha,10alphah-guaia-4,11-dien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
120838-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
120838-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1??,7??,10??H-Guaia-4,11-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1??,7??,10??H-Guaia-4,11-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736159
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736159
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1096220
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1096220
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94040
Role
alias
Source
HERB_v2
Preferred
No
Name
F94040
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
120838-14-41??,7??,10??H-Guaia-4,11-dien-3-oneAKOS040736159CHEMBL1096220F94040
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002297
Npass
NPC20603
Tcmid
9034
Pub Chem
10082128
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1
Mol Wt
218.3399999999999
Mol Log P
3.904200000000003
In Ch Ikey
CESATEXQMONATC-UHTWSYAYSA-N
Num Hdonors
0
Drug Likeness
0.61
Num Hacceptors
1
Isomeric Smiles
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C
Canonical Smiles
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C
Herb Alias Names
CHEMBL1096220AKOS040736159120838-14-4F940401??,7??,10??H-Guaia-4,11-dien-3-one
Molecular Formula
C15H22O
Num Rotatable Bonds
1