Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26535
- Core Entity Id
- 32683
- Source Entity Count
- 1
- Preferred Name
- Molephantinin
- Name En
- Pubchem Id
- 5281485
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- VUURQISRHJCAJY-CXRMMEALSA-N
- Inchi
- InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.1885
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Molephantinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Molephantinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
molephantinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C09513
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09513
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6963
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL189129
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL189129
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107376
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107376
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C09513CHEBI:6963CHEMBL189129Q27107376
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035630
Npass
NPC162205
Tcmid
14889
Tcm Id
185022038020381233512587
Pub Chem
5281485
Tcmbank
TCMBANKIN022754
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1
Mol Wt
360.4060000000001
Smiles
CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C
Mol Log P
2.1885
In Ch Ikey
VUURQISRHJCAJY-CXRMMEALSA-N
Num Hdonors
1
Drug Likeness
0.6
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C
Canonical Smiles
CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C
Herb Alias Names
CHEBI:6963CHEMBL189129C09513Q27107376
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
2