IngredientID 24587

Liensinine

C37H42N2O6

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Herb: 12Ingredient: 1Reference: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24587
Core Entity Id: 30519
Source Entity Count: 1
Preferred Name: Liensinine
Name En
Pubchem Id: 160644
Smiles Canonical: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Molecular Formula: C37H42N2O6
Molecular Weight: 610.7510
Inchikey: XCUCMLUTCAKSOZ-FIRIVFDPSA-N
Inchi: InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Cas Id: 2586-96-1
Ob Score: 2.4357
Mol Logp: 6.4593
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 9
Drug Likeness: 0.2240
Polar Surface Area: 81.0000
Molecular Volume: 441.0000
Alogp: 9.0000

Names

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

Name

Liensinine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Liensinine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Liensinine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Liensinine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Liensinine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

莲子

Role

TCM_name

Source

TCMBank

Preferred

Name

LIAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hindu Lotus Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2586-96-1

Role

alias

Source

HERB_v2

Preferred

Name

2586-96-1

Role

alias

Source

itcmdb_public

Preferred

Name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:186021

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:186021

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80948754

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80948754

Role

alias

Source

HERB_v2

Preferred

Name

EX-A8013N

Role

alias

Source

itcmdb_public

Preferred

Name

EX-A8013N

Role

alias

Source

HERB_v2

Preferred

Name

MFCD03427702

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD03427702

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12807599

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12807599

Role

alias

Source

itcmdb_public

Preferred

Name

Lensinine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

莲子;莲子心

Role

TCM_name

Source

TCMBank

Preferred

Name

Hindu Lotus Seed ;Hindu Lotus PIumuIe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

Role

alias

Source

TCMBank

Preferred

Name

AIDS226949

Role

alias

Source

TCMBank

Preferred

Name

Lien

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

莲子LIAN ZIHindu Lotus Seed2586-96-14-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolCHEBI:186021DTXSID80948754EX-A8013NMFCD03427702Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-SCHEMBL12807599Lensinine莲子;莲子心Hindu Lotus Seed ;Hindu Lotus PIumuIe4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolAIDS226949LienPhenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-

Cross References

Trusted external identifiers retained for this final record.

Cas

2586-96-1

Hit

C0663

Herb

HBIN033162

Npass

NPC9887

Tcmid

1279231440

Tcmsp

MOL009169

Sym Map

SMIT01481SMIT10334SMIT19306

Tcm Id

29841682223184

Pub Chem

160644

Tcmbank

TCMBANKIN043053TCMBANKIN056359TCMBANKIN061327

Etcm Ingredient

LiensinineLensinine

Itcmdb Generated

ITX-INGREDIENT-0CAFCB8C29ABITX-INGREDIENT-A794734A0567ITX-INGREDIENT-6B2AF1807B9BITX-INGREDIENT-7466C3842543ITX-INGREDIENT-7EE6A0E7DB09

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

Mol Wt

610.7510000000003

Cas Id

2586-96-1

Smiles

c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1Oc4c(O[H])c([H])c([H])c(C([H])([H])[C@]5([H])c(c([H])c(OC([H])([H])[H] )c(OC([H])([H])[H])c6[H])c6C([H])([H])C([H])([H])N5C([H])([H])[H])c4[H]

37 Flag

C Count

Mol Log P

6.45930000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XCUCMLUTCAKSOZ-FIRIVFDPSA-N

Ob Score

2.43571236

Suppress

Tcm Name

莲子

Tcm Name2

LIAN ZI

Mol2 Path

/TCM_database/2007_3d_all/12798.mol2

Reference

6, 658, 1521, 5501, 5508

Num Hdonors

Tcm Name En

Hindu Lotus Seed

Num H Donors

Drug Likeness

0.224

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

Molecule Weight

610.749|610.81

Num H Acceptors

Canonical Smiles

CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

Herb Alias Names

2586-96-14-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolPhenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-{[(1R)-1-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOLMFCD03427702SCHEMBL12807599EX-A8013NDTXSID80948754CHEBI:186021

Molecular Weight

623.320

Molecular Volume

441

Molecular Weight

624

Molecule Formula

C37H42N2O6

Molecular Formula

C39H45NO6

Molecular Formula

C37H42N2O6

Molecular Formula

C37H42N2O6

Num Rotatable Bonds

Link Ingredient Id

1481.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.979

Quantitative Estimate Of Drug Likeness（Qed）

0.197