Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36382
- Core Entity Id
- 43634
- Source Entity Count
- 1
- Preferred Name
- Vernolide
- Name En
- Pubchem Id
- 118701574
- Smiles Canonical
- CC(=C)C(=O)OC1CC23C(O2)CCC(=CC4C1C(=C)C(=O)O4)COC3O
- Molecular Formula
- C19H22O7
- Molecular Weight
- 362.3780
- Inchikey
- ZGXVZQZFVYSUDU-ULYHCOEVSA-N
- Inchi
- InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1
- Isomeric Smiles
- CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O
- Cas Id
- Ob Score
- Mol Logp
- 1.1686
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vernolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vernolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27428-86-0
Role
alias
Source
HERB_v2
Preferred
No
Name
27428-86-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09583
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09583
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9965
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9965
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108537
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108537
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27428-86-0C09583CHEBI:9965Q27108537
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047847
Tcmid
22396
Tcm Id
20624201
Pub Chem
1187015745281508
Tcmbank
TCMBANKIN016434
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1
Mol Wt
362.3780000000002
Smiles
CC(=C)C(=O)OC1CC23C(O2)CCC(=CC4C1C(=C)C(=O)O4)COC3O
Mol Log P
1.1686
In Ch Ikey
ZGXVZQZFVYSUDU-ULYHCOEVSA-N
Num Hdonors
1
Drug Likeness
0.341
Num Hacceptors
7
Isomeric Smiles
CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O
Canonical Smiles
CC(=C)C(=O)OC1CC23C(O2)CCC(=CC4C1C(=C)C(=O)O4)COC3O
Herb Alias Names
27428-86-0C09583CHEBI:9965Q27108537
Molecular Weight
362.4 g/mol
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Num Rotatable Bonds
2