IngredientID 27269

Neferine

C38H44N2O6

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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27269
Core Entity Id: 33494
Source Entity Count: 1
Preferred Name: Neferine
Name En
Pubchem Id: 102004399
Smiles Canonical: c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])c3c([H])c([H])c(OC([H])([H])[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]
Molecular Formula: C38H44N2O6
Molecular Weight: 624.7780
Inchikey: MIBATSHDJRIUJK-ROJLCIKYSA-N
Inchi: InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Cas Id: 2292-16-2
Ob Score
Mol Logp: 6.7623
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 10
Drug Likeness: 0.2080
Polar Surface Area: 70.0000
Molecular Volume: 455.0000
Alogp: 9.0000

Names

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

Name

Neferine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neferine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neferine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neferine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neferine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

藕节

Role

TCM_name

Source

TCMBank

Preferred

Name

Nodus Nelumbinis Rhizomatis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Neferine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Neferine

Role

alias

Source

itcmdb_public

Preferred

Name

12'-O-Methylliensinine

Role

alias

Source

TCMBank

Preferred

Name

2292-16-2

Role

alias

Source

itcmdb_public

Preferred

Name

2292-16-2

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-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)-6-methoxy-1-[(4-methoxyphenyl)methyl]-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)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOL

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9HBD

Role

alias

Source

TCMBank

Preferred

Name

BRN 1523459

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1523459

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1986816

Role

alias

Source

TCMBank

Preferred

Name

CTK7A3596

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40177462

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40177462

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_038489

Role

alias

Source

TCMBank

Preferred

Name

NSC708929

Role

alias

Source

TCMBank

Preferred

Name

Nef

Role

alias

Source

TCMBank

Preferred

Name

Neferin

Role

alias

Source

HERB_v2

Preferred

Name

Neferin

Role

alias

Source

itcmdb_public

Preferred

Name

Neferine

Role

alias

Source

TCMBank

Preferred

Name

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

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-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-

Role

alias

Source

itcmdb_public

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.收敛止血药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

astringent hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

藕节Nodus Nelumbinis Rhizomatis(-)-Neferine12'-O-Methylliensinine2292-16-24-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-{[(1R)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOLAC1L9HBDBRN 1523459CHEMBL1986816CTK7A3596DTXSID40177462NCI60_038489NSC708929NefNeferinPhenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-7.止血药(25-26)hemostatic medicinal3.收敛止血药(9-9)astringent hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

2292-16-2

Hit

C0660

Herb

HBIN036518

Npass

NPC250846

Tcmid

15313

Sym Map

SMIT01524

Tcm Id

1597615977173451734619172191731917419175193072124421245239824904249052490624907

Pub Chem

10200439913469321715965439879371531543

Tcmbank

TCMBANKIN036912

Etcm Ingredient

Neferine

Itcmdb Generated

ITX-INGREDIENT-30FC3E89D059

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients,QC ingredients

Alog P

In Ch I

InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

Mol Wt

624.7780000000004

Cas Id

2292-16-2

Smiles

c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])c3c([H])c([H])c(OC([H])([H])[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

6.76230000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

MIBATSHDJRIUJK-ROJLCIKYSA-N

Suppress

Tcm Name

藕节

Mol2 Path

/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/藕节/3D/Neferine.mol2

Num Hdonors

Tcm Name En

Nodus Nelumbinis Rhizomatis

Level1 Name

7.止血药(25-26)

Level2 Name

3.收敛止血药(9-9)

Num H Donors

Drug Likeness

0.208

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

astringent hemostatic medicinal

Isomeric Smiles

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

Molecule Weight

624.775

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

2292-16-2Neferin4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolBRN 1523459DTXSID40177462Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-(-)-Neferine4-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-(((1R)-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy)phenol4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-{[(1R)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOL

Molecular Weight

624.320

Molecular Volume

455

Molecular Weight

638

Molecule Formula

C38H44N2O6|C38H45N2O6

Molecular Formula

C38H44N2O6

Molecular Formula

C40H47NO6

Molecular Formula

C38H44N2O6

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.938

Quantitative Estimate Of Drug Likeness（Qed）

0.208