Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36380
- Core Entity Id
- 43631
- Source Entity Count
- 1
- Preferred Name
- Vernolepin
- Name En
- Pubchem Id
- 442322
- Smiles Canonical
- C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- IFYQXAXVZGMFNW-MVIRXUPPSA-N
- Inchi
- InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)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]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O
- 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
Vernolepin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vernolepin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernolepin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vernonia esculenta
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+)-Vernolepin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Vernolepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
09S3QZL7WH
Role
alias
Source
HERB_v2
Preferred
No
Name
09S3QZL7WH
Role
alias
Source
itcmdb_public
Preferred
No
Name
18542-37-5
Role
alias
Source
HERB_v2
Preferred
No
Name
18542-37-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Vernolepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Vernolepin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-09S3QZL7WH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-09S3QZL7WH
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vernolepin (+/-)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Vernolepin (+/-)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vernonia esculenta(+)-Vernolepin(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione09S3QZL7WH18542-37-5DL-VernolepinUNII-09S3QZL7WHVernolepin (+/-)-form [MI]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047845
Npass
NPC165528
Tcmid
22395
Tcm Id
20824200
Pub Chem
442322
Tcmbank
TCMBANKIN039163
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)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
Mol Log P
0.7504
In Ch Ikey
IFYQXAXVZGMFNW-MVIRXUPPSA-N
Tcm Name2
Vernonia esculenta
Mol2 Path
/TCM_database/2007_3d_all/22411.mol2
Reference
5, 661
Num Hdonors
1
Drug Likeness
0.434
Num Hacceptors
5
Isomeric Smiles
C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O
Canonical Smiles
C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)O
Herb Alias Names
18542-37-5DL-Vernolepin(+)-Vernolepin(+/-)-VernolepinVernolepin, (+/-)-09S3QZL7WH(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dioneVernolepin (+/-)-form [MI]UNII-09S3QZL7WH
Molecular Weight
276.28 g/mol
Molecular Formula
C15H16O5
Num Rotatable Bonds
1