ITCMDBv1
IngredientID 24399

Lepenine

C22H33NO3

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24399
Core Entity Id
30308
Source Entity Count
1
Preferred Name
Lepenine
Name En
Pubchem Id
15226907
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)O)C
Molecular Formula
C22H33NO3
Molecular Weight
359.5100
Inchikey
DHFGSUNKOXDUNF-BXVOGLBVSA-N
Inchi
InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/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)O)C
Cas Id
111524-32-4
Ob Score
10.1697
Mol Logp
1.7918
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lepenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lepenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lepenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lepenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lepenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lepenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
111524-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
111524-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40912198
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40912198
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol111524-32-421-Ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triolDTXSID40912198

Cross References

Trusted external identifiers retained for this final record.

Cas
111524-32-4
Herb
HBIN032930
Npass
NPC96411
Tcmid
12662
Tcmsp
MOL004758
Sym Map
SMIT06617
Pub Chem
152269071522690815473076819490924883709
Tcmbank
TCMBANKIN045866
Etcm Ingredient
lepenine
Itcmdb Generated
ITX-INGREDIENT-1DAC16F1D518

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/m0/s1
Mol Wt
359.5100000000001
Cas Id
111524-32-4
Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)O)C
Mol Log P
1.7918
Version
v1,v2
In Ch Ikey
DHFGSUNKOXDUNF-BXVOGLBVSA-N
Ob Score
10.1697435210.16974410.17
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12668.mol2
Reference
1521, 2515
Num Hdonors
3
Drug Likeness
0.625
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)O)C
Molecule Weight
359.56
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)O)C
Herb Alias Names
111524-32-4(2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triolDTXSID4091219821-Ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol
Molecular Weight
359.250
Molecular Weight
359.5
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.625