ITCMDBv1
IngredientID 24402

Lepetine

C24H35NO4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24402
Core Entity Id
30312
Source Entity Count
1
Preferred Name
Lepetine
Name En
Pubchem Id
21604134
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)OC(=O)C)O)C
Molecular Formula
C24H35NO4
Molecular Weight
401.5470
Inchikey
WYDGCJLTZZIEHA-REUGTSDXSA-N
Inchi
InChI=1S/C24H35NO4/c1-5-25-11-22(4)8-7-17(27)24-16(22)10-15(20(24)25)23-9-6-14(12(2)21(23)28)18(19(23)24)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15+,16-,17?,18-,19+,20+,21+,22?,23?,24?/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)OC(=O)C)O)C
Cas Id
Ob Score
Mol Logp
2.3626
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.5490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lepetine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lepetine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lepetine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吉林乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI LIN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kirin Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
111509-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
111509-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Ethyl-1,15-dihydroxy-4-methyl-7,20-cycloatid-16-en-11-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Ethyl-1,15-dihydroxy-4-methyl-7,20-cycloatid-16-en-11-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50912189
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50912189
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

吉林乌头JI LIN WU TOUKirin Monkshood*111509-08-121-Ethyl-1,15-dihydroxy-4-methyl-7,20-cycloatid-16-en-11-yl acetateDTXSID50912189[(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate[(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032933
Tcmid
12663
Pub Chem
2160413424892896
Tcmbank
TCMBANKIN042329

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H35NO4/c1-5-25-11-22(4)8-7-17(27)24-16(22)10-15(20(24)25)23-9-6-14(12(2)21(23)28)18(19(23)24)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15+,16-,17?,18-,19+,20+,21+,22?,23?,24?/m0/s1
Mol Wt
401.5470000000002
Mol Log P
2.3626
In Ch Ikey
WYDGCJLTZZIEHA-REUGTSDXSA-N
Tcm Name
吉林乌头
Tcm Name2
JI LIN WU TOU
Mol2 Path
/TCM_database/2007_3d_all/12669.mol2
Reference
660, 2515
Num Hdonors
2
Tcm Name En
Kirin Monkshood*
Drug Likeness
0.549
Num Hacceptors
5
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)OC(=O)C)O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)OC(=O)C)O)C
Herb Alias Names
111509-08-1[(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate[(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetateDTXSID5091218921-Ethyl-1,15-dihydroxy-4-methyl-7,20-cycloatid-16-en-11-yl acetate
Molecular Weight
401.5 g/mol
Molecular Formula
C24H35NO4
Num Rotatable Bonds
2