IngredientID 35059

Tbl

C41H48N2O8

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Herb: 10Ingredient: 1Target: 2Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35059
Core Entity Id: 42154
Source Entity Count: 1
Preferred Name: Tbl
Name En
Pubchem Id: 21470
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Molecular Formula: C41H48N2O8
Molecular Weight: 696.8410
Inchikey: ZCTJIMXXSXQXRI-KYJUHHDHSA-N
Inchi: InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Cas Id: 5373-42-2
Ob Score: 26.7165
Mol Logp: 7.0629
Num H Donors: 0
Num H Acceptors: 10
Num Rotatable Bonds: 11
Drug Likeness: 0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tbl

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Thalicarpine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

TBL;thalicarpine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tbl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tbl

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tbl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thalicarpine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Thalicarpine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thalicarpine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Thalicarpine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Role

alias

Source

TCMBank

Preferred

Name

(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine

Role

alias

Source

TCMBank

Preferred

Name

4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-1,2,10-trimethoxy-6-methyl-

Role

alias

Source

TCMBank

Preferred

Name

4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))-

Role

alias

Source

TCMBank

Preferred

Name

4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

4H-Dibenzo[de,g]quinoline, 9-[4,5-dimethoxy-2-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)-

Role

alias

Source

TCMBank

Preferred

Name

5373-42-2

Role

alias

Source

TCMBank

Preferred

Name

5373-42-2

Role

alias

Source

HERB_v2

Preferred

Name

5373-42-2

Role

alias

Source

itcmdb_public

Preferred

Name

6a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-((S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

6a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

6aalpha-Aporphine, 9-((4,5-dimethoxy-alpha-(1beta,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2,10-trimethoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

AIDS-002681

Role

alias

Source

TCMBank

Preferred

Name

C09655

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9509

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9509

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9509

Role

alias

Source

HERB_v2

Preferred

Name

En 125-214

Role

alias

Source

TCMBank

Preferred

Name

NCI60_028786

Role

alias

Source

TCMBank

Preferred

Name

NSC 68075

Role

alias

Source

TCMBank

Preferred

Name

NSC68075

Role

alias

Source

itcmdb_public

Preferred

Name

NSC68075

Role

alias

Source

HERB_v2

Preferred

Name

NY IV-34-1

Role

alias

Source

itcmdb_public

Preferred

Name

NY IV34 1

Role

alias

Source

TCMBank

Preferred

Name

NY-IV-34-1

Role

alias

Source

HERB_v2

Preferred

Name

STOCK1N-51856

Role

alias

Source

TCMBank

Preferred

Name

THALICARPINE

Role

alias

Source

HERB_v2

Preferred

Name

THALICARPINE

Role

alias

Source

itcmdb_public

Preferred

Name

Taliblastin

Role

alias

Source

HERB_v2

Preferred

Name

Taliblastin

Role

alias

Source

TCMBank

Preferred

Name

Taliblastin

Role

alias

Source

itcmdb_public

Preferred

Name

Taliblastine

Role

alias

Source

HERB_v2

Preferred

Name

Taliblastine

Role

alias

Source

itcmdb_public

Preferred

Name

Taliblastine

Role

alias

Source

TCMBank

Preferred

Name

Thaliblastine

Role

alias

Source

HERB_v2

Preferred

Name

Thaliblastine

Role

alias

Source

itcmdb_public

Preferred

Name

Thaliblastine

Role

alias

Source

TCMBank

Preferred

Name

Thalicarpin

Role

alias

Source

itcmdb_public

Preferred

Name

Thalicarpin

Role

alias

Source

TCMBank

Preferred

Name

Thalicarpin

Role

alias

Source

HERB_v2

Preferred

Name

Thalicarpine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

ThalicarpineTBL;thalicarpine(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-1,2,10-trimethoxy-6-methyl-4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))-4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))- (9CI)4H-Dibenzo[de,g]quinoline, 9-[4,5-dimethoxy-2-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)-5373-42-26a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-((S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-6a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-6aalpha-Aporphine, 9-((4,5-dimethoxy-alpha-(1beta,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2,10-trimethoxy- (8CI)AIDS-002681C09655CHEBI:9509En 125-214NCI60_028786NSC 68075NSC68075NY IV-34-1NY IV34 1NY-IV-34-1STOCK1N-51856TaliblastinTaliblastineThaliblastineThalicarpin

Cross References

Trusted external identifiers retained for this final record.

Cas

5373-42-2

Herb

HBIN045808HBIN046166

Npass

NPC72329

Tcmid

21223

Tcmsp

MOL008806

Sym Map

SMIT10029SMIT19556

Tcm Id

20481204822073520736207372073824018522

Pub Chem

21470

Tcmbank

TCMBANKIN061335

Etcm Ingredient

Thalicarpine

Itcmdb Generated

ITX-INGREDIENT-6E70F5C86745

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1

Mol Wt

696.8410000000003

Cas Id

5373-42-2

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC

Mol Log P

7.06290000000001

Version

v1,v2

In Ch Ikey

ZCTJIMXXSXQXRI-KYJUHHDHSA-N

Ob Score

26.716526926.71652726.717

Suppress

Num Hdonors

Drug Likeness

0.163

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC

Molecule Weight

696.81696.91

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC

Herb Alias Names

THALICARPINEThaliblastine5373-42-2TaliblastinTaliblastineThalicarpinNY-IV-34-1CHEBI:9509NY IV-34-1NSC68075

Molecular Weight

696.340

Molecular Weight

696.83

Molecule Formula

C41H48N2O3

Molecular Formula

C41H48N2O8

Molecular Formula

C41H48N2O8

Molecular Formula

C41H48N2O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.941

Quantitative Estimate Of Drug Likeness（Qed）

0.163