IngredientID 35077

Thalidasin

C39H44N2O7

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Herb: 11Ingredient: 1Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35077
Core Entity Id: 42174
Source Entity Count: 1
Preferred Name: Thalidasin
Name En
Pubchem Id: 159795
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Molecular Formula: C39H44N2O7
Molecular Weight: 652.7880
Inchikey: SVQMVSCWYACSCP-KYJUHHDHSA-N
Inchi: InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Cas Id: 16623-56-6
Ob Score: 7.8867
Mol Logp: 7.1710
Num H Donors: 0
Num H Acceptors: 9
Num Rotatable Bonds: 5
Drug Likeness: 0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Thalidasin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Thalidasin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Thalidasin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thalidasin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Thalidasine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Thalidasine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thalidasine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

thalidasine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

城口唐松草

Role

TCM_name

Source

TCMBank

Preferred

Name

CHENG KOU TANG SONG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Farges Meadowrue

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Thalidasine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Thalidasine

Role

alias

Source

itcmdb_public

Preferred

Name

16623-56-6

Role

alias

Source

HERB_v2

Preferred

Name

16623-56-6

Role

alias

Source

itcmdb_public

Preferred

Name

6,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasan

Role

alias

Source

itcmdb_public

Preferred

Name

6,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasan

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9512

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9512

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 90285

Role

alias

Source

HERB_v2

Preferred

Name

NSC 90285

Role

alias

Source

itcmdb_public

Preferred

Name

O-Methylthalfetidine

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylthalfetidine

Role

alias

Source

itcmdb_public

Preferred

Name

Thalfetidine, O-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Thalfetidine, O-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Thalidasin

Role

alias

Source

HERB_v2

Preferred

Name

Thalidasin

Role

alias

Source

itcmdb_public

Preferred

Name

Thalidazine

Role

alias

Source

HERB_v2

Preferred

Name

Thalidazine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Thalidasine城口唐松草CHENG KOU TANG SONG CAOFarges Meadowrue(-)-Thalidasine16623-56-66,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasanCHEBI:9512NSC 90285O-MethylthalfetidineThalfetidine, O-methyl-Thalidazine

Cross References

Trusted external identifiers retained for this final record.

Cas

16623-56-6

Herb

HBIN046186HBIN046187

Npass

NPC227060NPC68736

Tcmid

21235

Tcmsp

MOL008810

Sym Map

SMIT10033

Tcm Id

204862048720488204892049024020518

Pub Chem

159795

Tcmbank

TCMBANKIN054689TCMBANKIN061332

Etcm Ingredient

Thalidasine

Itcmdb Generated

ITX-INGREDIENT-2BE5BDD4F0BDITX-INGREDIENT-7F24AA8BD4CB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

Mol Wt

652.7880000000004

Cas Id

16623-56-6

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c2c([C@@](C([H])([H])[H])([H])N(C([H])([H])c3c([H])c(Oc4c([H])c([H])c(C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c6O2)c([H])c(OC([H])([H])[H]) c6OC([H])([H])[H])c([H])c4[H])c(OC([H])([H])[H])c([H])c3[H])C([H])([H])C7([H])[H])c7c1[H]

Mol Log P

7.17100000000001

Version

v1,v2

In Ch Ikey

SVQMVSCWYACSCP-KYJUHHDHSA-N

Ob Score

7.8866760097.887

Suppress

Tcm Name

城口唐松草

Tcm Name2

CHENG KOU TANG SONG CAO

Mol2 Path

/TCM_database/2003_3d_all/8365.mol2

Reference

661, 658, 5508

Num Hdonors

Tcm Name En

Farges Meadowrue

Drug Likeness

0.223

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC

Molecule Weight

652.85

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC

Herb Alias Names

ThalidasineThalidazine(-)-ThalidasineO-Methylthalfetidine16623-56-6Thalfetidine, O-methyl-NSC 902856,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasanCHEBI:9512

Molecular Weight

652.310

Molecular Weight

652.78

Molecular Formula

C39H44N2O7

Molecular Formula

C39H44N2O7

Molecular Formula

C39H44N2O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.223