Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24450
- Core Entity Id
- 30365
- Source Entity Count
- 1
- Preferred Name
- Leucamenin e
- Name En
- Pubchem Id
- 45267324
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- FWHAVXHOWGXALS-OACISFLYSA-N
- Inchi
- InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6376
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucamenin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucamenin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leucamenin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
79498-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
79498-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL562257
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL562257
Role
alias
Source
HERB_v2
Preferred
No
Name
Leukamenin E
Role
alias
Source
HERB_v2
Preferred
No
Name
Leukamenin E
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid79498-30-9CHEMBL562257Leukamenin E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032987
Npass
NPC78427
Tcmid
12706
Pub Chem
45267324
Tcmbank
TCMBANKIN042825
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1
Mol Wt
376.4930000000001
Smiles
CC(=O)OC1CCC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C
Mol Log P
2.637600000000001
In Ch Ikey
FWHAVXHOWGXALS-OACISFLYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12712.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.543
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C
Herb Alias Names
Leukamenin E((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid[(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL56225779498-30-9
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
1