ITCMDBv1
IngredientID 28884

Pachysamine a

C24H44N2

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28884
Core Entity Id
35292
Source Entity Count
1
Preferred Name
Pachysamine a
Name En
Pubchem Id
197857
Smiles Canonical
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC)C)C)N(C)C
Molecular Formula
C24H44N2
Molecular Weight
360.6300
Inchikey
NLOJUKSOUNWUSW-HLSPMNIASA-N
Inchi
InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/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)C)C)N(C)C
Cas Id
Ob Score
Mol Logp
5.1834
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.7450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pachysamine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachysamine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pachysamine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pachysamine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta(a) phenanthren-3-yl)-methyl-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6801-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6801-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50987433
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50987433
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094286
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094286
Role
alias
Source
itcmdb_public
Preferred
No
Name
N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
[17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta(a) phenanthren-3-yl)-methyl-amine(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine5-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-6801-29-2DTXSID50987433NS00094286N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine[17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038563
Npass
NPC120322
Tcmid
16490
Pub Chem
197857
Tcmbank
TCMBANKIN033505
Etcm Ingredient
Pachysamine A
Itcmdb Generated
ITX-INGREDIENT-9B0EF4A0C220

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/m0/s1
Mol Wt
360.6300000000001
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC)C)C)N(C)C
Mol Log P
5.183400000000005
In Ch Ikey
NLOJUKSOUNWUSW-HLSPMNIASA-N
Num Hdonors
1
Drug Likeness
0.745
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)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC)C)C)N(C)C
Herb Alias Names
6801-29-2(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine5-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-(3R,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-amineDTXSID50987433(17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta(a) phenanthren-3-yl)-methyl-amine[17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amineNS00094286N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine
Molecular Weight
360.350
Molecular Weight
360.6 g/mol
Molecular Formula
C24H44N2
Molecular Formula
C24H44N2
Molecular Formula
C24H44N2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.745