Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18433
- Core Entity Id
- 23668
- Source Entity Count
- 1
- Preferred Name
- Ermanthin
- Name En
- Pubchem Id
- 591383
- Smiles Canonical
- CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- BWRZDLYJNURUHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3
- Isomeric Smiles
- CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
- Cas Id
- 37936-58-6
- Ob Score
- 61.5489
- Mol Logp
- 3.0166
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ermanthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ermanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ermanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ermanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ermanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ermanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
37936-58-6
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-3,9-dimethylene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3,9-dimethylene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
BWRZDLYJNURUHS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
BWRZDLYJNURUHS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
C09406
Role
alias
Source
TCMBank
Preferred
No
Name
Eremanthin
Role
alias
Source
TCMBank
Preferred
No
Name
Eremanthin derivative
Role
alias
Source
TCMBank
Preferred
No
Name
Eremanthine
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002782
Role
alias
Source
TCMBank
Preferred
No
Name
NSC321215
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillosmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillosmin
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillosmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ermanthin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one37936-58-66-Methyl-3,9-dimethylene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one #6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-oneAzuleno(4,5-b)furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))- (9CI)Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-BWRZDLYJNURUHS-UHFFFAOYSA-NC09406EremanthinEremanthin derivativeEremanthineNCI60_002782NSC321215Vanillosmin
Cross References
Trusted external identifiers retained for this final record.
Cas
37936-58-6
Herb
HBIN025614
Tcmid
30953
Tcmsp
MOL010831
Sym Map
SMIT11813
Pub Chem
591383
Tcmbank
TCMBANKIN038145
Etcm Ingredient
Ermanthin
Itcmdb Generated
ITX-INGREDIENT-4E6D568CBE74
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3
Mol Wt
230.3069999999999
Cas Id
37936-58-6
Smiles
CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
Mol Log P
3.016600000000001
Version
v1,v2
In Ch Ikey
BWRZDLYJNURUHS-UHFFFAOYSA-N
Ob Score
61.54885861.548858161.549
Suppress
0
Reference
658
Num Hdonors
0
Drug Likeness
0.363
Num Hacceptors
2
Isomeric Smiles
CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
Molecule Weight
230.33
Canonical Smiles
CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
Herb Alias Names
VanillosminBWRZDLYJNURUHS-UHFFFAOYSA-N6-Methyl-3,9-dimethylene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one #6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-oneAzuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-
Molecular Weight
230.130
Molecular Weight
230.3
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.363