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
- 14157
- Core Entity Id
- 18904
- Source Entity Count
- 1
- Preferred Name
- Champalinone
- Name En
- Pubchem Id
- 91584538
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)CO)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- PBMYWLGZACPGLN-NMNQKFGNSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22?,23-,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 7.3495
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Champalinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Champalinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
champalinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020217
Tcmid
3471
Pub Chem
91584538
Tcmbank
TCMBANKIN046520
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22?,23-,27-,28+,29-,30+/m1/s1
Mol Wt
440.7120000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)CO)C)C
Mol Log P
7.349500000000009
In Ch Ikey
PBMYWLGZACPGLN-NMNQKFGNSA-N
Mol2 Path
/TCM_database/2007_3d_all/03471.mol2
Reference
3824
Num Hdonors
1
Drug Likeness
0.433
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)CO
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)CO)C)C
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1