Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36383
- Core Entity Id
- 43635
- Source Entity Count
- 1
- Preferred Name
- Vernomenin
- Name En
- Pubchem Id
- 442324
- Smiles Canonical
- C=CC12CC3C(C(C1C(=C)C(=O)OC2)O)C(=C)C(=O)O3
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- OLUMHNYQQSDTDB-MVIRXUPPSA-N
- Inchi
- InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1
- Isomeric Smiles
- C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 0.7504
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vernomenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernomenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vernomenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,4R,4aR,8aR,9aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,4R,4aR,8aR,9aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
20107-26-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20107-26-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-Ethenyl-4-hydroxy-3,5-dimethylideneoctahydro-2H-furo[3,2-g][2]benzopyran-2,6(3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-Ethenyl-4-hydroxy-3,5-dimethylideneoctahydro-2H-furo[3,2-g][2]benzopyran-2,6(3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
C09584
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09584
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9966
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL398954
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL398954
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80942131
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80942131
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108538
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108538
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,4R,4aR,8aR,9aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione20107-26-08a-Ethenyl-4-hydroxy-3,5-dimethylideneoctahydro-2H-furo[3,2-g][2]benzopyran-2,6(3H)-dioneC09584CHEBI:9966CHEMBL398954DTXSID80942131Q27108538
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047848
Npass
NPC228766
Tcmid
22397
Tcm Id
20524202
Pub Chem
442324
Tcmbank
TCMBANKIN039372
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1
Mol Wt
276.288
Smiles
C=CC12CC3C(C(C1C(=C)C(=O)OC2)O)C(=C)C(=O)O3
Mol Log P
0.7504
In Ch Ikey
OLUMHNYQQSDTDB-MVIRXUPPSA-N
Mol2 Path
/TCM_database/2007_3d_all/22413.mol2
Reference
5, 661
Num Hdonors
1
Drug Likeness
0.434
Num Hacceptors
5
Isomeric Smiles
C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3
Canonical Smiles
C=CC12CC3C(C(C1C(=C)C(=O)OC2)O)C(=C)C(=O)O3
Herb Alias Names
20107-26-0CHEBI:9966(3aS,4R,4aR,8aR,9aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dioneCHEMBL398954C09584DTXSID80942131Q271085388a-Ethenyl-4-hydroxy-3,5-dimethylideneoctahydro-2H-furo[3,2-g][2]benzopyran-2,6(3H)-dione
Molecular Weight
276.28 g/mol
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
1