Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15246
- Core Entity Id
- 20112
- Source Entity Count
- 1
- Preferred Name
- Coronarin c
- Name En
- Pubchem Id
- 102413421
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2CCC3=CC(OC3=O)O)C)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- RNPDONJEBKWTIQ-SEVYOHKTSA-N
- Inchi
- InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC3=CC(OC3=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3670
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronarin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coronarin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coronarin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1288154
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1288154
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1288154
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021517
Tcmid
4083
Pub Chem
10241342152947374
Tcmbank
TCMBANKIN036356
Etcm Ingredient
Coronarin C
Itcmdb Generated
ITX-INGREDIENT-EA915398197A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1
Mol Wt
318.4570000000001
Smiles
CC1(CCCC2(C1CCC(=C)C2CCC3=CC(OC3=O)O)C)C
Mol Log P
4.367000000000004
In Ch Ikey
RNPDONJEBKWTIQ-SEVYOHKTSA-N
Num Hdonors
1
Drug Likeness
0.621
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC3=CC(OC3=O)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CCC3=CC(OC3=O)O)C)C
Herb Alias Names
CHEMBL1288154
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.754
Quantitative Estimate Of Drug Likeness（Qed）
0.731