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
- 24447
- Core Entity Id
- 30362
- Source Entity Count
- 1
- Preferred Name
- Leucamenin a
- Name En
- Pubchem Id
- 24998479
- Smiles Canonical
- CC(=O)OC1C(CC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- BSBUOIJYJTWEHV-RMEJFMJPSA-N
- Inchi
- InChI=1S/C22H32O6/c1-10-12-6-7-14-21(5)9-13(24)19(28-11(2)23)20(3,4)15(21)8-16(25)22(14,17(10)26)18(12)27/h12-16,18-19,24-25,27H,1,6-9H2,2-5H3/t12?,13-,14?,15?,16+,18?,19-,21?,22?/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H](CC2(C3CCC4C(C3([C@@H](CC2C1(C)C)O)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6084
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucamenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucamenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leucamenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032983
Tcmid
12702
Pub Chem
24998479
Tcmbank
TCMBANKIN046219
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-10-12-6-7-14-21(5)9-13(24)19(28-11(2)23)20(3,4)15(21)8-16(25)22(14,17(10)26)18(12)27/h12-16,18-19,24-25,27H,1,6-9H2,2-5H3/t12?,13-,14?,15?,16+,18?,19-,21?,22?/m0/s1
Mol Wt
392.4920000000001
Smiles
CC(=O)OC1C(CC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
Mol Log P
1.6084
In Ch Ikey
BSBUOIJYJTWEHV-RMEJFMJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/12708.mol2
Reference
406
Num Hdonors
3
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1[C@H](CC2(C3CCC4C(C3([C@@H](CC2C1(C)C)O)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1C(CC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
1