IngredientID 16822

Harmonyl

C32H38N2O8

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Herb: 6Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16822
Core Entity Id: 21866
Source Entity Count: 1
Preferred Name: Harmonyl
Name En
Pubchem Id: 8550
Smiles Canonical: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Molecular Formula: C32H38N2O8
Molecular Weight: 578.6620
Inchikey: CVBMAZKKCSYWQR-WCGOZPBSSA-N
Inchi: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Isomeric Smiles: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Cas Id
Ob Score: 43.8016
Mol Logp: 4.1625
Num H Donors: 1
Num H Acceptors: 9
Num Rotatable Bonds: 7
Drug Likeness: 0.4140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Harmonyl

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Deserpidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Deserpidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deserpidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Deserpidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Harmonyl

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Harmonyl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Harmonyl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Harmonyl

Role

preferred

Source

TCMBank

Preferred

Yes

Name

催吐萝芙木;海滨萝芙木;印度萝芙木;古巴萝芙木;灰白毛萝芙木

Role

TCM_name

Source

TCMBank

Preferred

Name

CUI TU LUO FU MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Emitic DeviIpepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

11-Demethoxyreserpine

Role

alias

Source

TCMBank

Preferred

Name

11-Desmethoxyreserpine

Role

alias

Source

TCMBank

Preferred

Name

131-01-1

Role

alias

Source

TCMBank

Preferred

Name

131-01-1

Role

alias

Source

HERB_v2

Preferred

Name

131-01-1

Role

alias

Source

itcmdb_public

Preferred

Name

17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)

Role

alias

Source

TCMBank

Preferred

Name

4-25-00-01282 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

A-11025

Role

alias

Source

TCMBank

Preferred

Name

AIDS002668

Role

alias

Source

TCMBank

Preferred

Name

BRN 0101820

Role

alias

Source

TCMBank

Preferred

Name

Benz[g]indolo[2,3-a]quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

C06541

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27478

Role

alias

Source

TCMBank

Preferred

Name

Canescin

Role

alias

Source

TCMBank

Preferred

Name

Canescine

Role

alias

Source

itcmdb_public

Preferred

Name

Canescine

Role

alias

Source

TCMBank

Preferred

Name

Canescine

Role

alias

Source

HERB_v2

Preferred

Name

DESERPIDINE

Role

alias

Source

itcmdb_public

Preferred

Name

DESERPIDINE

Role

alias

Source

HERB_v2

Preferred

Name

Desepridine

Role

alias

Source

TCMBank

Preferred

Name

Desepridine

Role

alias

Source

itcmdb_public

Preferred

Name

Desepridine

Role

alias

Source

HERB_v2

Preferred

Name

Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

Deserpidin

Role

alias

Source

HERB_v2

Preferred

Name

Deserpidin

Role

alias

Source

TCMBank

Preferred

Name

Deserpidin

Role

alias

Source

itcmdb_public

Preferred

Name

Deserpidina [INN-Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Deserpidine

Role

alias

Source

TCMBank

Preferred

Name

Deserpidine [BAN:INN]

Role

alias

Source

TCMBank

Preferred

Name

Deserpidinum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

Desmethoxyreserpine

Role

alias

Source

TCMBank

Preferred

Name

EINECS 205-004-8

Role

alias

Source

TCMBank

Preferred

Name

Harmonyl

Role

alias

Source

itcmdb_public

Preferred

Name

Harmonyl

Role

alias

Source

HERB_v2

Preferred

Name

Lilly 22641

Role

alias

Source

TCMBank

Preferred

Name

Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat

Role

alias

Source

TCMBank

Preferred

Name

Methyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester)

Role

alias

Source

TCMBank

Preferred

Name

NSC72138

Role

alias

Source

TCMBank

Preferred

Name

Raunormin

Role

alias

Source

TCMBank

Preferred

Name

Raunormin

Role

alias

Source

itcmdb_public

Preferred

Name

Raunormin

Role

alias

Source

HERB_v2

Preferred

Name

Raunormine

Role

alias

Source

TCMBank

Preferred

Name

Raunormine

Role

alias

Source

itcmdb_public

Preferred

Name

Raunormine

Role

alias

Source

HERB_v2

Preferred

Name

Recanescin

Role

alias

Source

TCMBank

Preferred

Name

Recanescin

Role

alias

Source

itcmdb_public

Preferred

Name

Recanescin

Role

alias

Source

HERB_v2

Preferred

Name

Recanescine

Role

alias

Source

TCMBank

Preferred

Name

Recanescine

Role

alias

Source

itcmdb_public

Preferred

Name

Recanescine

Role

alias

Source

HERB_v2

Preferred

Name

Reserpidine

Role

alias

Source

TCMBank

Preferred

Name

Tranquinil

Role

alias

Source

TCMBank

Preferred

Name

Yohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-

Role

alias

Source

TCMBank

Preferred

Name

methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Deserpidine催吐萝芙木;海滨萝芙木;印度萝芙木;古巴萝芙木;灰白毛萝芙木CUI TU LUO FU MUEmitic DeviIpepper(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester11-Demethoxyreserpine11-Desmethoxyreserpine131-01-117.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)4-25-00-01282 (Beilstein Handbook Reference)A-11025AIDS002668BRN 0101820Benz[g]indolo[2,3-a]quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoateC06541CHEBI:27478CanescinCanescineDesepridineDeserpidic acid, methyl ester, 3,4,5-trimethoxybenzoateDeserpidinDeserpidina [INN-Spanish]Deserpidine [BAN:INN]Deserpidinum [INN-Latin]DesmethoxyreserpineEINECS 205-004-8Lilly 22641Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylateMethyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylatMethyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester)NSC72138RaunorminRaunormineRecanescinRecanescineReserpidineTranquinilYohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylatemethyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

131-01-1

Herb

HBIN019546HBIN023457HBIN028805

Npass

NPC191489NPC63310

Tcmid

5247

Tcmsp

MOL002609

Sym Map

SMIT04821

Tcm Id

12771199352238249875982

Pub Chem

8550

Tcmbank

TCMBANKIN055681TCMBANKIN061910

Etcm Ingredient

Deserpidine

Itcmdb Generated

ITX-INGREDIENT-DAD0C3AB8420ITX-INGREDIENT-EC043407AD87

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

Mol Wt

578.6620000000003

Smiles

COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OCc12c(n([H])c(c([H])c([H])c([H])c3[H])c13)[C@]4([H])N(C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)c5c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c5[H])[C@@](OC([H])([H])[H])([H])[C @@]6([H])C(=O)OC([H])([H])[H])[C@]6([H])C4([H])[H])C([H])([H])C2([H])[H]

Mol Log P

4.162500000000002

Version

In Ch Ikey

CVBMAZKKCSYWQR-WCGOZPBSSA-N

Ob Score

43.8016025443.80160343.802

Suppress

Tcm Name

催吐萝芙木;海滨萝芙木;印度萝芙木;古巴萝芙木;灰白毛萝芙木

Tcm Name2

CUI TU LUO FU MU

Mol2 Path

/TCM_database/2003_3d_all/2198.mol2

Reference

661

Num Hdonors

Tcm Name En

Emitic DeviIpepper

Drug Likeness

0.414

Num Hacceptors

Isomeric Smiles

CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Molecule Weight

578.72

Canonical Smiles

COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Herb Alias Names

131-01-1HarmonylRaunormineRecanescinDeserpidinRecanescineCanescineDesepridineRaunormin

Molecular Weight

578.260

Molecular Weight

578.65

Molecular Formula

C32H38N2O8

Molecular Formula

C32H38N2O8

Molecular Formula

C32H38N2O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.953

Quantitative Estimate Of Drug Likeness（Qed）

0.414