IngredientID 25652

Marckine

C29H37N3O3

Relationship Network

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Herb: 3Ingredient: 1Reference: 1Target: 9Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25652
Core Entity Id: 31707
Source Entity Count: 1
Preferred Name: Marckine
Name En
Pubchem Id: 604599
Smiles Canonical: C1([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]2(c(n([H])c(c([H])c([H])c(O[H])c3[H])c34)c4C([H])([H])C([H])([H])N2[H])[H])C5([H])[H])[C@]5([H])c(c([ H])c(OC([H])([H])[H])c(OC([H])([H])[H])c6[H])c16
Molecular Formula: C29H37N3O3
Molecular Weight: 475.6330
Inchikey: JRVWIILYWSBUMC-PRUVNFMMSA-N
Inchi: InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1
Isomeric Smiles: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC
Cas Id: 2632-29-3
Ob Score: 37.0536
Mol Logp: 5.1131
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.4780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Marckine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tubulosine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Marckine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Marckine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Marckine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Marckine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tubulosine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tubulosine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tubulosine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tubulosine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

tubulosine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-TUBULOSINE

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-6-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

Role

alias

Source

TCMBank

Preferred

Name

10,11-Dimethoxytubulosan-8'-ol

Role

alias

Source

itcmdb_public

Preferred

Name

10,11-Dimethoxytubulosan-8'-ol

Role

alias

Source

TCMBank

Preferred

Name

10,11-Dimethoxytubulosan-8'-ol

Role

alias

Source

HERB_v2

Preferred

Name

10,11-Dimethoxytubulosanol

Role

alias

Source

HERB_v2

Preferred

Name

10,11-Dimethoxytubulosanol

Role

alias

Source

itcmdb_public

Preferred

Name

10,11-Dimethoxytubulosanol

Role

alias

Source

TCMBank

Preferred

Name

112A6Z7SN5

Role

alias

Source

itcmdb_public

Preferred

Name

112A6Z7SN5

Role

alias

Source

HERB_v2

Preferred

Name

1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-, (1R)-

Role

alias

Source

TCMBank

Preferred

Name

2632-29-3

Role

alias

Source

TCMBank

Preferred

Name

2632-29-3

Role

alias

Source

itcmdb_public

Preferred

Name

2632-29-3

Role

alias

Source

HERB_v2

Preferred

Name

AIDS003048

Role

alias

Source

TCMBank

Preferred

Name

C09248

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9775

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9775

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9775

Role

alias

Source

HERB_v2

Preferred

Name

Marckine

Role

alias

Source

itcmdb_public

Preferred

Name

Marckine

Role

alias

Source

TCMBank

Preferred

Name

Marckine

Role

alias

Source

HERB_v2

Preferred

Name

NCI131547

Role

alias

Source

TCMBank

Preferred

Name

NCI60_000694

Role

alias

Source

TCMBank

Preferred

Name

NCIStruc1_001471

Role

alias

Source

TCMBank

Preferred

Name

NCIStruc2_001820

Role

alias

Source

TCMBank

Preferred

Name

NSC 131547

Role

alias

Source

HERB_v2

Preferred

Name

NSC 131547

Role

alias

Source

TCMBank

Preferred

Name

NSC 131547

Role

alias

Source

itcmdb_public

Preferred

Name

TUBOLOSINE

Role

alias

Source

TCMBank

Preferred

Name

Tubulosan-8'-ol, 10,11-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Tubulosan-8'-ol, 10,11-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Tubulosan-8'-ol, 10,11-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Tubulosan-8'-ol, 10,11-dimethoxy- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Tubulosine

Role

alias

Source

HERB_v2

Preferred

Name

Tubulosine

Role

alias

Source

TCMBank

Preferred

Name

Tubulosine (8CI)

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Tubulosine(-)-TUBULOSINE(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-6-ol(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol10,11-Dimethoxytubulosan-8'-ol10,11-Dimethoxytubulosanol112A6Z7SN51H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-, (1R)-2632-29-3AIDS003048C09248CHEBI:9775NCI131547NCI60_000694NCIStruc1_001471NCIStruc2_001820NSC 131547TUBOLOSINETubulosan-8'-ol, 10,11-dimethoxy-Tubulosan-8'-ol, 10,11-dimethoxy- (9CI)Tubulosine (8CI)

Cross References

Trusted external identifiers retained for this final record.

Cas

2632-29-3

Herb

HBIN034480HBIN047335

Npass

NPC280272

Tcmid

22082

Tcmsp

MOL008871

Sym Map

SMIT10085SMIT18106

Pub Chem

60459972341

Tcmbank

TCMBANKIN007578TCMBANKIN033346TCMBANKIN057502

Etcm Ingredient

Tubulosine

Itcmdb Generated

ITX-INGREDIENT-32F0A17D2BCEITX-INGREDIENT-D54296D816B0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1

Mol Wt

475.6330000000002

Cas Id

2632-29-3

Smiles

C1([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]2(c(n([H])c(c([H])c([H])c(O[H])c3[H])c34)c4C([H])([H])C([H])([H])N2[H])[H])C5([H])[H])[C@]5([H])c(c([ H])c(OC([H])([H])[H])c(OC([H])([H])[H])c6[H])c16CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC

Mol Log P

5.113100000000006

Version

v1,v2

In Ch Ikey

JRVWIILYWSBUMC-PRUVNFMMSA-N

Ob Score

37.05356537.0535651137.054

Suppress

Tcm Name

吐根

Tcm Name2

TU GEN

Mol2 Path

/TCM_database/2003_3d_all/8691.mol2

Reference

658

Num Hdonors

Tcm Name En

Ipecacuanha

Drug Likeness

0.478

Num Hacceptors

Isomeric Smiles

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC

Molecule Weight

475.69

Canonical Smiles

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC

Herb Alias Names

TubulosineTubulosan-8'-ol, 10,11-dimethoxy-2632-29-3CHEBI:977510,11-Dimethoxytubulosan-8'-ol10,11-Dimethoxytubulosanol112A6Z7SN5(-)-TUBULOSINENSC 131547

Molecular Weight

475.280

Molecular Weight

475.6 g/mol475.62

Molecular Formula

C29H37N3O3

Molecular Formula

C29H37N3O3

Molecular Formula

C29H37N3O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.969

Quantitative Estimate Of Drug Likeness（Qed）

0.478