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
- 36415
- Core Entity Id
- 43669
- Source Entity Count
- 1
- Preferred Name
- Vibsanin g
- Name En
- Pubchem Id
- 10502875
- Smiles Canonical
- CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CCC(C(=C)C)O)CO)CC(=O)C)C
- Molecular Formula
- C25H36O6
- Molecular Weight
- 432.5570
- Inchikey
- HOUIWALHPPJDOP-CKFZCNOUSA-N
- Inchi
- InChI=1S/C25H36O6/c1-16(2)13-23(29)31-12-9-21-20(14-18(5)27)24(30)19(15-26)7-10-25(21,6)11-8-22(28)17(3)4/h7,9,12-13,20-22,26,28H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22?,25+/m0/s1
- Isomeric Smiles
- CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(=C)C)O)CO)CC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8360
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vibsanin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vibsanin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vibsanin g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047885
Tcmid
22429
Pub Chem
10502875
Tcmbank
TCMBANKIN038571
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O6/c1-16(2)13-23(29)31-12-9-21-20(14-18(5)27)24(30)19(15-26)7-10-25(21,6)11-8-22(28)17(3)4/h7,9,12-13,20-22,26,28H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22?,25+/m0/s1
Mol Wt
432.5570000000002
Smiles
CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CCC(C(=C)C)O)CO)CC(=O)C)C
Mol Log P
3.836000000000003
In Ch Ikey
HOUIWALHPPJDOP-CKFZCNOUSA-N
Mol2 Path
/TCM_database/2007_3d_all/22445.mol2
Reference
3004
Num Hdonors
2
Drug Likeness
0.235
Num Hacceptors
6
Isomeric Smiles
CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(=C)C)O)CO)CC(=O)C)C
Canonical Smiles
CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CCC(C(=C)C)O)CO)CC(=O)C)C
Molecular Weight
432.5 g/mol
Molecular Formula
C25H36O6
Molecular Formula
C25H36O6
Num Rotatable Bonds
10