IngredientID 28941

Pakistanamine

C38H42N2O6

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28941
Core Entity Id: 35355
Source Entity Count: 1
Preferred Name: Pakistanamine
Name En
Pubchem Id: 193238
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
Molecular Formula: C38H42N2O6
Molecular Weight: 622.7620
Inchikey: IAFYZOROUCWFHK-UHFFFAOYSA-N
Inchi: InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
Cas Id
Ob Score
Mol Logp: 5.7650
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.3140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pakistanamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pakistanamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pakistanamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pakistanamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

美穗小檗

Role

TCM_name

Source

TCMBank

Preferred

Name

MEI SUI XIAO BO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Beautiful-raceme Barberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2'-(4-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-10,11-dimethoxy-5-methylspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one

Role

alias

Source

itcmdb_public

Preferred

Name

2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

Role

alias

Source

HERB_v2

Preferred

Name

3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

36506-66-8

Role

alias

Source

itcmdb_public

Preferred

Name

36506-66-8

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70957810

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70957810

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-

Role

alias

Source

HERB_v2

Preferred

Name

Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

美穗小檗MEI SUI XIAO BOBeautiful-raceme Barberry2'-(4-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-10,11-dimethoxy-5-methylspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one36506-66-8DTXSID70957810Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038634

Npass

NPC305420

Tcmid

16526

Pub Chem

193238

Tcmbank

TCMBANKIN041190

Etcm Ingredient

Pakistanamine

Itcmdb Generated

ITX-INGREDIENT-275D333CAB80

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3

Mol Wt

622.7620000000003

Mol Log P

5.765000000000005

In Ch Ikey

IAFYZOROUCWFHK-UHFFFAOYSA-N

Tcm Name

美穗小檗

Tcm Name2

MEI SUI XIAO BO

Mol2 Path

/TCM_database/2007_3d_all/16537.mol2

Reference

1521

Num Hdonors

Tcm Name En

Beautiful-raceme Barberry

Drug Likeness

0.314

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC

Herb Alias Names

36506-66-82'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-oneSpiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-2'-(4-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-10,11-dimethoxy-5-methylspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-oneDTXSID709578103-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

Molecular Weight

622.300

Molecular Weight

622.7 g/mol

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.958

Quantitative Estimate Of Drug Likeness（Qed）

0.314