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
- 14156
- Core Entity Id
- 18903
- Source Entity Count
- 1
- Preferred Name
- Champalinol
- Name En
- Pubchem Id
- 91462277
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)CO)C)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- VKFYBVXBUHHZMW-MQBXQKSISA-N
- Inchi
- InChI=1S/C30H50O2/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/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22?,23-,24+,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 7.1413
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Champalinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Champalinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
champalinol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020216
Tcmid
3470
Pub Chem
91462277
Tcmbank
TCMBANKIN050498
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O2/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/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22?,23-,24+,27-,28+,29-,30+/m1/s1
Mol Wt
442.7280000000002
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)CO)C)C
Mol Log P
7.14130000000001
In Ch Ikey
VKFYBVXBUHHZMW-MQBXQKSISA-N
Mol2 Path
/TCM_database/2007_3d_all/03470.mol2
Reference
3824
Num Hdonors
2
Drug Likeness
0.424
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)CO
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)CO)C)C
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1