IngredientID 12249

Berbamunine

C36H40N2O6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12249
Core Entity Id: 16783
Source Entity Count: 1
Preferred Name: Berbamunine
Name En
Pubchem Id: 440585
Smiles Canonical: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
Molecular Formula: C36H40N2O6
Molecular Weight: 596.7240
Inchikey: FDABVSXGAMFQQH-XZWHSSHBSA-N
Inchi: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
Cas Id
Ob Score
Mol Logp: 6.1563
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Berbamunine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Berbamunine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Berbamunine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

berbamunine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-(1R,1'S)-berbamunine hydrochloride

Role

alias

Source

HERB_v2

Preferred

Name

(+)-(1R,1'S)-berbamunine hydrochloride

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

485-18-7

Role

alias

Source

HERB_v2

Preferred

Name

485-18-7

Role

alias

Source

itcmdb_public

Preferred

Name

6859-66-1

Role

alias

Source

HERB_v2

Preferred

Name

6859-66-1

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:16777

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:16777

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL503882

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL503882

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-(1R,1'S)-berbamunine hydrochloride(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol485-18-76859-66-1CHEBI:16777CHEMBL503882

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017889

Npass

NPC132315

Tcmid

2301

Pub Chem

440585

Tcmbank

TCMBANKIN048016

Etcm Ingredient

Berbamunine

Itcmdb Generated

ITX-INGREDIENT-A95DB730DE1B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1

Mol Wt

596.7240000000005

Smiles

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

Mol Log P

6.156300000000011

In Ch Ikey

FDABVSXGAMFQQH-XZWHSSHBSA-N

Mol2 Path

/TCM_database/2007_3d_all/02301.mol2

Reference

660

Num Hdonors

Drug Likeness

0.223

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

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

Herb Alias Names

485-18-7CHEBI:16777(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol6859-66-1(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-olCHEMBL503882(+)-(1R,1'S)-berbamunine hydrochloride(1S)-1,2,3,4-Tetrahydro-1-((4-(2-hydroxy-5-(((1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol

Molecular Weight

596.290

Molecular Weight

596.7 g/mol

Molecular Formula

C36H40N2O6

Molecular Formula

C36H40N2O6

Molecular Formula

C36H40N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.991

Quantitative Estimate Of Drug Likeness（Qed）

0.223