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
- 25517
- Core Entity Id
- 31557
- Source Entity Count
- 1
- Preferred Name
- Malkanguniol
- Name En
- Pubchem Id
- 6325578
- Smiles Canonical
- CC1CCC(C2(C13CC(C(C2O)O)C(O3)(C)C)CO)O
- Molecular Formula
- C15H26O5
- Molecular Weight
- 286.3680
- Inchikey
- WJQYICKGOFSICL-AUBQNCGKSA-N
- Inchi
- InChI=1S/C15H26O5/c1-8-4-5-10(17)14(7-16)12(19)11(18)9-6-15(8,14)20-13(9,2)3/h8-12,16-19H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0452
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malkanguniol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malkanguniol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
malkanguniol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034312
Npass
NPC287949
Tcmid
13415
Pub Chem
6325578
Tcmbank
TCMBANKIN005650
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26O5/c1-8-4-5-10(17)14(7-16)12(19)11(18)9-6-15(8,14)20-13(9,2)3/h8-12,16-19H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m1/s1
Mol Wt
286.368
Smiles
CC1CCC(C2(C13CC(C(C2O)O)C(O3)(C)C)CO)O
Mol Log P
0.04520000000000013
In Ch Ikey
WJQYICKGOFSICL-AUBQNCGKSA-N
Num Hdonors
4
Drug Likeness
0.547
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)CO)O
Canonical Smiles
CC1CCC(C2(C13CC(C(C2O)O)C(O3)(C)C)CO)O
Molecular Weight
286.36 g/mol
Molecular Formula
C15H26O5
Molecular Formula
C15H26O5
Num Rotatable Bonds
1