ITCMDBv1
IngredientID 32607

Saracorine

C25H44N2O

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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32607
Core Entity Id
39434
Source Entity Count
1
Preferred Name
Saracorine
Name En
Pubchem Id
44358179
Smiles Canonical
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C)C)C)N(C)C
Molecular Formula
C25H44N2O
Molecular Weight
388.6400
Inchikey
AIEKUSBFLBFTIU-MENSBAHOSA-N
Inchi
InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C)C)C)N(C)C
Cas Id
Ob Score
Mol Logp
5.1001
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.7290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Saracorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saracorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saracorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50135152
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50135152
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL422098
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL422098
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-Acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

BDBM50135152CHEMBL422098N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)acetamideN-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-AcetamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043142
Npass
NPC245223
Tcmid
19341
Pub Chem
44358179
Tcmbank
TCMBANKIN043560

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1
Mol Wt
388.6400000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C)C)C)N(C)C
Mol Log P
5.100100000000005
In Ch Ikey
AIEKUSBFLBFTIU-MENSBAHOSA-N
Mol2 Path
/TCM_database/2007_3d_all/19356.mol2
Reference
5054
Num Hdonors
1
Drug Likeness
0.729
Num Hacceptors
2
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C)C)C)N(C)C
Herb Alias Names
CHEMBL422098N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamideN-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)acetamideN-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-AcetamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamideBDBM50135152N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide
Molecular Formula
C25H44N2O
Molecular Formula
C25H44N2O
Num Rotatable Bonds
3