IngredientID 18287

Epipachysamine a

C26H46N2O

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Herb: 3Ingredient: 1Target: 7Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18287
Core Entity Id: 23504
Source Entity Count: 1
Preferred Name: Epipachysamine a
Name En
Pubchem Id: 16831
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@]2 3[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]
Molecular Formula: C26H46N2O
Molecular Weight: 402.6670
Inchikey: VPOYXIYUORUTSW-PXALIONTSA-N
Inchi: InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19-,20-,21-,22?,23-,24-,25-,26+/m0/s1
Isomeric Smiles: CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C
Cas Id
Ob Score
Mol Logp: 5.4423
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.6270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Epipachysamine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Epipachysamine A(I)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Epipachysamine A(I)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Epipachysamine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Epipachysamine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Epipachysamine a(i)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Epipachysamine a(i)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

epipachysamine a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

雪山林

Role

TCM_name

Source

TCMBank

Preferred

Name

XUE SHAN LIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Pachysandra

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2309-42-4

Role

alias

Source

itcmdb_public

Preferred

Name

2309-42-4

Role

alias

Source

HERB_v2

Preferred

Name

Acetamide, N-(3-beta-(dimethylamino)-5-alpha-pregnan-20-alpha-yl)-N-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Acetamide, N-(3-beta-(dimethylamino)-5-alpha-pregnan-20-alpha-yl)-N-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00945765

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00945765

Role

alias

Source

HERB_v2

Preferred

Name

EPIPACHYSAMINE A

Role

alias

Source

itcmdb_public

Preferred

Name

Epipachysamine-A

Role

alias

Source

HERB_v2

Preferred

Name

N-(1-((3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-N-methylacetamide

Role

alias

Source

itcmdb_public

Preferred

Name

N-[1-[(3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide

Role

alias

Source

HERB_v2

Preferred

Name

N-[3-(Dimethylamino)pregnan-20-yl]-N-methylacetamide

Role

alias

Source

itcmdb_public

Preferred

Name

N-[3-(Dimethylamino)pregnan-20-yl]-N-methylacetamide

Role

alias

Source

HERB_v2

Preferred

Name

NS00094289

Role

alias

Source

HERB_v2

Preferred

Name

NS00094289

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Epipachysamine A(I)雪山林XUE SHAN LINJapanese Pachysandra2309-42-4Acetamide, N-(3-beta-(dimethylamino)-5-alpha-pregnan-20-alpha-yl)-N-methyl-DTXSID00945765Epipachysamine-AN-(1-((3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-N-methylacetamideN-[1-[(3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamideN-[3-(Dimethylamino)pregnan-20-yl]-N-methylacetamideNS00094289

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025394HBIN025395

Npass

NPC125600

Tcmid

304676988

Pub Chem

16831

Tcmbank

TCMBANKIN022583TCMBANKIN037893

Etcm Ingredient

Epipachysamine AEpipachysamine A(I)

Itcmdb Generated

ITX-INGREDIENT-100AEAA9491BITX-INGREDIENT-D2AECD1C5987ITX-INGREDIENT-DF8982F8DAA3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19-,20-,21-,22?,23-,24-,25-,26+/m0/s1

Mol Wt

402.6670000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@]2 3[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C

Mol Log P

5.442300000000006

In Ch Ikey

VPOYXIYUORUTSW-PXALIONTSA-N

Tcm Name

雪山林

Tcm Name2

XUE SHAN LIN

Mol2 Path

/TCM_database/2003_3d_all/2769.mol2/TCM_database/2007_3d_all/06989.mol2

Reference

Num Hdonors

Tcm Name En

Japanese Pachysandra

Drug Likeness

0.627

Num Hacceptors

Isomeric Smiles

CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C

Canonical Smiles

CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C

Herb Alias Names

2309-42-4Epipachysamine-AN-[1-[(3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamideAcetamide, N-(3-beta-(dimethylamino)-5-alpha-pregnan-20-alpha-yl)-N-methyl-N-(1-((3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-N-methylacetamideDTXSID00945765NS00094289N-[3-(Dimethylamino)pregnan-20-yl]-N-methylacetamide

Molecular Weight

402.360

Molecular Weight

402.7 g/mol

Molecular Formula

C26H46N2O

Molecular Formula

C26H46N2O

Molecular Formula

C26H46N2O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.3450.367

Quantitative Estimate Of Drug Likeness（Qed）

0.627