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
- 16017
- Core Entity Id
- 20970
- Source Entity Count
- 1
- Preferred Name
- Cynarinin a
- Name En
- Pubchem Id
- 11289450
- Smiles Canonical
- CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3(CO)O)O
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.3190
- Inchikey
- PJJGBCYNFZEDCI-JOKGWGHTSA-N
- Inchi
- InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@@]3(CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5865
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynarinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynarinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cynarinin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022471
Npass
NPC158352
Tcmid
32525
Pub Chem
11289450
Tcmbank
TCMBANKIN012677
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1
Mol Wt
296.319
Smiles
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3(CO)O)O
Mol Log P
-0.5865
In Ch Ikey
PJJGBCYNFZEDCI-JOKGWGHTSA-N
Num Hdonors
3
Drug Likeness
0.441
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@@]3(CO)O)O
Canonical Smiles
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3(CO)O)O
Herb Alias Names
3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
Molecular Weight
296.31 g/mol
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Num Rotatable Bonds
1