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
- 14961
- Core Entity Id
- 19794
- Source Entity Count
- 1
- Preferred Name
- Cochinchiside a
- Name En
- Pubchem Id
- 101731470
- Smiles Canonical
- C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)O)O
- Molecular Formula
- C27H28O11
- Molecular Weight
- 528.5100
- Inchikey
- ZOFQISBBFAJCRS-AXHOXOQBSA-N
- Inchi
- InChI=1S/C27H28O11/c28-14-19-21(30)23(38-24(32)16-8-2-1-3-9-16)22(31)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21+,22+,23-,25+,27?/m1/s1
- Isomeric Smiles
- C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4234
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinchiside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cochinchiside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cochinchiside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021203
Npass
NPC238544
Tcmid
3874
Pub Chem
101731470
Tcmbank
TCMBANKIN049016
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O11/c28-14-19-21(30)23(38-24(32)16-8-2-1-3-9-16)22(31)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21+,22+,23-,25+,27?/m1/s1
Mol Wt
528.5100000000002
Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)O)O
Mol Log P
0.4233999999999996
In Ch Ikey
ZOFQISBBFAJCRS-AXHOXOQBSA-N
Mol2 Path
/TCM_database/2007_3d_all/03874.mol2
Reference
4742
Num Hdonors
4
Drug Likeness
0.213
Num Hacceptors
11
Isomeric Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)O)O
Canonical Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)O)O
Molecular Weight
528.5 g/mol
Molecular Formula
C27H28O11
Molecular Formula
C27H28O11
Num Rotatable Bonds
8