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
- 13836
- Core Entity Id
- 18548
- Source Entity Count
- 1
- Preferred Name
- Cascarillin b
- Name En
- Pubchem Id
- 102019103
- Smiles Canonical
- CC1C(CC2(C(C1(CC(=O)C3=COC=C3)C=O)CCC4C2(O4)C)C)OC(=O)C
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- KGCOURSVJRGFJH-FNDOMAQRSA-N
- Inchi
- InChI=1S/C22H28O6/c1-13-17(27-14(2)24)10-20(3)18(5-6-19-21(20,4)28-19)22(13,12-23)9-16(25)15-7-8-26-11-15/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3/t13-,17+,18+,19?,20-,21+,22-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@]2([C@H]([C@@]1(CC(=O)C3=COC=C3)C=O)CCC4[C@]2(O4)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5830
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cascarillin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cascarillin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cascarillin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019838
Tcmid
3249
Pub Chem
102019103
Tcmbank
TCMBANKIN037599
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-13-17(27-14(2)24)10-20(3)18(5-6-19-21(20,4)28-19)22(13,12-23)9-16(25)15-7-8-26-11-15/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3/t13-,17+,18+,19?,20-,21+,22-/m0/s1
Mol Wt
388.4600000000002
Smiles
CC1C(CC2(C(C1(CC(=O)C3=COC=C3)C=O)CCC4C2(O4)C)C)OC(=O)C
Mol Log P
3.583000000000003
In Ch Ikey
KGCOURSVJRGFJH-FNDOMAQRSA-N
Mol2 Path
/TCM_database/2007_3d_all/03249.mol2
Reference
5165
Num Hdonors
0
Drug Likeness
0.332
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H](C[C@]2([C@H]([C@@]1(CC(=O)C3=COC=C3)C=O)CCC4[C@]2(O4)C)C)OC(=O)C
Canonical Smiles
CC1C(CC2(C(C1(CC(=O)C3=COC=C3)C=O)CCC4C2(O4)C)C)OC(=O)C
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
5