IngredientID 31732

Renoxidine

C33H40N2O10

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31732
Core Entity Id: 38459
Source Entity Count: 1
Preferred Name: Renoxidine
Name En
Pubchem Id: 12442718
Smiles Canonical: COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Molecular Formula: C33H40N2O10
Molecular Weight: 624.6870
Inchikey: VRKGMHQUKPFVFT-DMUFBCNISA-N
Inchi: InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1
Isomeric Smiles: CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Cas Id
Ob Score
Mol Logp: 4.1837
Num H Donors: 1
Num H Acceptors: 10
Num Rotatable Bonds: 8
Drug Likeness: 0.2210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Renoxidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Renoxidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Renoxidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Renoxidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

印度萝芙木

Role

TCM_name

Source

TCMBank

Preferred

Name

YIN DU LUO FU MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Java Devilpepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-19-(methoxycarbonyl)-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraen-13-ium-13-olate

Role

alias

Source

HERB_v2

Preferred

Name

(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-19-(methoxycarbonyl)-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraen-13-ium-13-olate

Role

alias

Source

itcmdb_public

Preferred

Name

474-48-6

Role

alias

Source

itcmdb_public

Preferred

Name

474-48-6

Role

alias

Source

HERB_v2

Preferred

Name

CID 12442718

Role

alias

Source

HERB_v2

Preferred

Name

CID 12442718

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7825

Role

alias

Source

HERB_v2

Preferred

Name

FS-7825

Role

alias

Source

itcmdb_public

Preferred

Name

Reserpin N-oxide

Role

alias

Source

HERB_v2

Preferred

Name

Reserpin N-oxide

Role

alias

Source

itcmdb_public

Preferred

Name

Reserpine N-Oxide

Role

alias

Source

HERB_v2

Preferred

Name

Reserpine N-Oxide

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

印度萝芙木YIN DU LUO FU MUJava Devilpepper(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-19-(methoxycarbonyl)-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraen-13-ium-13-olate474-48-6CID 12442718FS-7825Reserpin N-oxideReserpine N-Oxidemethyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042082

Tcmid

18608

Pub Chem

12442718

Tcmbank

TCMBANKIN038841

Etcm Ingredient

Renoxidine

Itcmdb Generated

ITX-INGREDIENT-413F6114F1FB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1

Mol Wt

624.6870000000004

Mol Log P

4.183700000000004

In Ch Ikey

VRKGMHQUKPFVFT-DMUFBCNISA-N

Tcm Name

印度萝芙木

Tcm Name2

YIN DU LUO FU MU

Mol2 Path

/TCM_database/2007_3d_all/18623.mol2

Reference

660, 1521

Num Hdonors

Tcm Name En

Java Devilpepper

Drug Likeness

0.221

Num Hacceptors

Isomeric Smiles

CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Canonical Smiles

COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Herb Alias Names

474-48-6Reserpine N-OxideReserpin N-oxideCID 12442718methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylateReserpineN-OxideFS-7825(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-19-(methoxycarbonyl)-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraen-13-ium-13-olate

Molecular Weight

624.270

Molecular Weight

624.7 g/mol

Molecular Formula

C33H40N2O10

Molecular Formula

C33H40N2O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.979

Quantitative Estimate Of Drug Likeness（Qed）

0.221