ITCMDBv1
IngredientID 24398

Lepedine

C23H35NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24398
Core Entity Id
30307
Source Entity Count
1
Preferred Name
Lepedine
Name En
Pubchem Id
194908
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)OC)C
Molecular Formula
C23H35NO3
Molecular Weight
373.5370
Inchikey
XXZZJNAAUWXZNM-DIVOBERISA-N
Inchi
InChI=1S/C23H35NO3/c1-5-24-11-21(3)8-7-16(27-4)23-15(21)10-14(19(23)24)22-9-6-13(12(2)20(22)26)17(25)18(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16?,17-,18+,19+,20+,21?,22?,23?/m0/s1
Isomeric Smiles
CCN1CC2(CCC(C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)OC)C
Cas Id
Ob Score
Mol Logp
2.4459
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.7300
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Lepedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lepedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lepedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
111509-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
111509-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Ethyl-1-methoxy-4-methyl-7,20-cycloatid-16-ene-11,15-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Ethyl-1-methoxy-4-methyl-7,20-cycloatid-16-ene-11,15-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60912190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60912190
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol111509-09-221-Ethyl-1-methoxy-4-methyl-7,20-cycloatid-16-ene-11,15-diolDTXSID60912190

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032929
Tcmid
12661
Pub Chem
19490824884079
Tcmbank
TCMBANKIN046919

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H35NO3/c1-5-24-11-21(3)8-7-16(27-4)23-15(21)10-14(19(23)24)22-9-6-13(12(2)20(22)26)17(25)18(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16?,17-,18+,19+,20+,21?,22?,23?/m0/s1
Mol Wt
373.5370000000001
Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)OC)C
Mol Log P
2.4459
In Ch Ikey
XXZZJNAAUWXZNM-DIVOBERISA-N
Mol2 Path
/TCM_database/2007_3d_all/12667.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.73
Num Hacceptors
4
Isomeric Smiles
CCN1CC2(CCC(C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)OC)C
Herb Alias Names
111509-09-2(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diolDTXSID6091219021-Ethyl-1-methoxy-4-methyl-7,20-cycloatid-16-ene-11,15-diol
Molecular Weight
373.5 g/mol
Molecular Formula
C23H35NO3
Molecular Formula
C23H35NO3
Num Rotatable Bonds
2