IngredientID 11476

Nsc-93674

C36H38N2O6

Relationship Network

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Herb: 5Ingredient: 1Target: 11Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11476
Core Entity Id: 15923
Source Entity Count: 1
Preferred Name: Nsc-93674
Name En
Pubchem Id: 3246346
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC
Molecular Formula: C36H38N2O6
Molecular Weight: 594.7080
Inchikey: LFFQVHXIFJLJSP-IZLXSDGUSA-N
Inchi: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC
Cas Id: 519-53-9
Ob Score: 2.5330
Mol Logp: 6.5564
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.2700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nsc-93674

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-aromoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-aromoline;aromoline;thalicrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aromoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aromoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aromoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

NSC-93674

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Nsc-93674

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nsc-93674

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nsc-93674

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Thalicrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thalicrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Thalicrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Thalicrine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

哥仑比亚木瓣树*

Role

TCM_name

Source

TCMBank

Preferred

Name

烟锅草

Role

TCM_name

Source

TCMBank

Preferred

Name

透明唐松草

Role

TCM_name

Source

TCMBank

Preferred

Name

GE LUN BI YA MU BAN SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

TOU MING TANG SONG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAN GUO CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Columbia Xylopia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

East-Asia Low Meadowrue

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lucid Meadowrue*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-aromoline

Role

alias

Source

itcmdb_public

Preferred

Name

519-53-9

Role

alias

Source

itcmdb_public

Preferred

Name

519-53-9

Role

alias

Source

HERB_v2

Preferred

Name

Aromoline

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL508781

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL508781

Role

alias

Source

HERB_v2

Preferred

Name

DHU37V4Q3Q

Role

alias

Source

itcmdb_public

Preferred

Name

DHU37V4Q3Q

Role

alias

Source

HERB_v2

Preferred

Name

N-Methyldaphnoline

Role

alias

Source

HERB_v2

Preferred

Name

N-Methyldaphnoline

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00013980

Role

alias

Source

TCMBank

Preferred

Name

NSC-93674

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-93674

Role

alias

Source

HERB_v2

Preferred

Name

Oxyacanthan-7,12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Oxyacanthan-7,12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

Promoline

Role

alias

Source

HERB_v2

Preferred

Name

Promoline

Role

alias

Source

itcmdb_public

Preferred

Name

Thalicrine

Role

alias

Source

HERB_v2

Preferred

Name

Thalicrine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-aromoline(+)-aromoline;aromoline;thalicrineAromolineThalicrine哥仑比亚木瓣树*烟锅草透明唐松草GE LUN BI YA MU BAN SHUTOU MING TANG SONG CAOYAN GUO CAOColumbia Xylopia*East-Asia Low MeadowrueLucid Meadowrue*519-53-9CHEMBL508781DHU37V4Q3QN-MethyldaphnolineNCGC00013980Oxyacanthan-7,12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-Promoline

Cross References

Trusted external identifiers retained for this final record.

Cas

519-53-9

Herb

HBIN016902HBIN016903HBIN037519HBIN046172

Npass

NPC121264NPC225156NPC54654NPC7715

Tcmid

1769177021228

Tcmsp

MOL008807

Sym Map

SMIT10030

Tcm Id

117736628

Pub Chem

3246346362574

Tcmbank

TCMBANKIN003600TCMBANKIN003689TCMBANKIN055153TCMBANKIN057400TCMBANKIN061337

Etcm Ingredient

(+)-AromolineAromolineThalicrine

Itcmdb Generated

ITX-INGREDIENT-068C7CB29FD1ITX-INGREDIENT-4C6AB81A32ADITX-INGREDIENT-A501DE821B49ITX-INGREDIENT-B82ADBB78474ITX-INGREDIENT-CA78ABA00D8CITX-INGREDIENT-D454326D4908

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1

Mol Wt

594.7080000000005

Cas Id

519-53-9

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OCc1([H])c(OC([H])([H])[H])c(O[H])c2c([C@@]([H])(C([H])([H])c3c([H])c([H])c(Oc4c([H])c(C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H])c6OC([H])([H])[H])c([H])c6C2([H])[H])c([H])c( [H])c4O[H])c([H])c3[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c17c12c([C@]([H])(C([H])([H])c(c([H])c([H])c(Oc(c(O[H])c([H])c3[H])c([H])c3C([H])([H])[C@]([H])(N([H])C([H])([H])C4([H])[H])c(c4c([H])c5C6([H])[H])c([H])c5OC([H])([H])[H])c7[H])c7[H])N(C([H])([H])[H])C([ H])([H])C1([H])[H])c6c(O[H])c(OC([H])([H])[H])c2[H]

Mol Log P

6.556400000000011

Version

v1,v2

In Ch Ikey

LFFQVHXIFJLJSP-IZLXSDGUSA-N

Ob Score

2.5332.5332905322.533291

Suppress

Tcm Name

哥仑比亚木瓣树*烟锅草透明唐松草

Tcm Name2

GE LUN BI YA MU BAN SHUTOU MING TANG SONG CAOYAN GUO CAO

Mol2 Path

/TCM_database/2003_3d_all/627.mol2/TCM_database/2003_3d_all/8359.mol2/TCM_database/2007_3d_all/01770.mol2

Reference

49546658, 661

Num Hdonors

Tcm Name En

Columbia Xylopia*East-Asia Low MeadowrueLucid Meadowrue*

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

594.76

Canonical Smiles

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

Herb Alias Names

PromolineThalicrineN-Methyldaphnoline(+)-aromoline519-53-9DHU37V4Q3QCHEMBL508781Oxyacanthan-7,12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-NSC-93674

Molecular Weight

592.290594.270

Molecular Weight

594.7594.7 g/mol

Molecular Formula

C36H38N2O6C37H40N2O5

Molecular Formula

C36H38N2O5C36H38N2O6C37H40N2O5

Molecular Formula

C36H38N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9590.9920.994

Quantitative Estimate Of Drug Likeness（Qed）

0.2700.281