IngredientID 31926

Ricinin

C39H56O12

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 8Links: 20

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31926
Core Entity Id: 38677
Source Entity Count: 1
Preferred Name: Ricinin
Name En
Pubchem Id: 10666
Smiles Canonical: COc1ccn(C)c(=O)c1C#N
Molecular Formula: C39H56O12
Molecular Weight: 164.1640
Inchikey: PETSAYFQSGAEQY-UHFFFAOYSA-N
Inchi: InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
Isomeric Smiles: CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C
Cas Id: 524-40-3
Ob Score: 26.2609
Mol Logp: 0.2656
Num H Donors: 0
Num H Acceptors: 12
Num Rotatable Bonds: 1
Drug Likeness: 0.1610
Polar Surface Area: 53.3300
Molecular Volume: 130.6800
Alogp: -0.5910

Names

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

Name

Ricinine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ricinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ricinin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ricinin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ricinine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ricinine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ricinine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ricinine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ricinine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Spinoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Spinoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Spinoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Spinoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Spinoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

蓖麻子

Role

TCM_name

Source

TCMBank

Preferred

Name

BI MA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Deslontainia spinosa

Role

TCM_name2

Source

TCMBank

Preferred

Name

Castorbean Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

1,2-dihydro-4-methoxy-2-oxopyridine-3-carbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

119626-74-3

Role

alias

Source

itcmdb_public

Preferred

Name

119626-74-3

Role

alias

Source

TCMBank

Preferred

Name

119626-74-3

Role

alias

Source

HERB_v2

Preferred

Name

2-HYDROXY-3-CYANO-4-METHOXYPYRIDINE

Role

alias

Source

SymMap_v2

Preferred

Name

2-HYDROXY-4-METHOXYNICOTINONITRILE

Role

alias

Source

SymMap_v2

Preferred

Name

2-HYDROXY-4-METHOXYPYRIDINE-3-CARBONITRILE

Role

alias

Source

SymMap_v2

Preferred

Name

21642-98-8

Role

alias

Source

SymMap_v2

Preferred

Name

2K-028

Role

alias

Source

SymMap_v2

Preferred

Name

3-CYANO-4-METHOXY-2(1H)-PYRIDINONE

Role

alias

Source

SymMap_v2

Preferred

Name

3-Cyano-1,2-dihydro-4-methoxy-2-oxopyridine

Role

alias

Source

SymMap_v2

Preferred

Name

3-Cyano-2-hydroxy-4-methoxypyridine

Role

alias

Source

SymMap_v2

Preferred

Name

3-Cyano-2-hydroxy-4-methoxypyridine, AldrichCPR

Role

alias

Source

SymMap_v2

Preferred

Name

3-Cyano-4-methoxy-2-pyridinone

Role

alias

Source

SymMap_v2

Preferred

Name

3-Cyano-4-methoxy-2-pyridone

Role

alias

Source

SymMap_v2

Preferred

Name

3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-

Role

alias

Source

SymMap_v2

Preferred

Name

4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Role

alias

Source

HERB_v2

Preferred

Name

4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile, AldrichCPR

Role

alias

Source

SymMap_v2

Preferred

Name

4-methoxy-2-oxo-1H-pyridine-3-carbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

4-methoxy-2-oxohydropyridine-3-carbonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

524-40-3

Role

alias

Source

HERB_v2

Preferred

Name

524-40-3

Role

alias

Source

itcmdb_public

Preferred

Name

642C988

Role

alias

Source

SymMap_v2

Preferred

Name

642M988

Role

alias

Source

SymMap_v2

Preferred

Name

A18451

Role

alias

Source

SymMap_v2

Preferred

Name

A4649

Role

alias

Source

SymMap_v2

Preferred

Name

AB0012967

Role

alias

Source

SymMap_v2

Preferred

Name

AB0080016

Role

alias

Source

SymMap_v2

Preferred

Name

AB43127

Role

alias

Source

SymMap_v2

Preferred

Name

AC-1949

Role

alias

Source

SymMap_v2

Preferred

Name

AC1MDB3Y

Role

alias

Source

SymMap_v2

Preferred

Name

AC1O3E1M

Role

alias

Source

TCMBank

Preferred

Name

ACM21642988

Role

alias

Source

SymMap_v2

Preferred

Name

ACMC-1CH32

Role

alias

Source

SymMap_v2

Preferred

Name

ACT01571

Role

alias

Source

SymMap_v2

Preferred

Name

AJ-62336

Role

alias

Source

SymMap_v2

Preferred

Name

AK-23782

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS005070058

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS006280511

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS015961823

Role

alias

Source

SymMap_v2

Preferred

Name

AM20070205

Role

alias

Source

SymMap_v2

Preferred

Name

AN-14421

Role

alias

Source

SymMap_v2

Preferred

Name

ANW-24534

Role

alias

Source

SymMap_v2

Preferred

Name

AX8004674

Role

alias

Source

SymMap_v2

Preferred

Name

BC208238

Role

alias

Source

SymMap_v2

Preferred

Name

BG01499106

Role

alias

Source

SymMap_v2

Preferred

Name

BR-23782

Role

alias

Source

SymMap_v2

Preferred

Name

C-5861

Role

alias

Source

SymMap_v2

Preferred

Name

C08809

Role

alias

Source

itcmdb_public

Preferred

Name

C08809

Role

alias

Source

HERB_v2

Preferred

Name

C08809

Role

alias

Source

TCMBank

Preferred

Name

CC0265

Role

alias

Source

SymMap_v2

Preferred

Name

CH-207

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:9229

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9229

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL350154

Role

alias

Source

SymMap_v2

Preferred

Name

CJ-14093

Role

alias

Source

SymMap_v2

Preferred

Name

CL0187

Role

alias

Source

SymMap_v2

Preferred

Name

CS-D0769

Role

alias

Source

SymMap_v2

Preferred

Name

CTK1A5075

Role

alias

Source

SymMap_v2

Preferred

Name

CTK7B1808

Role

alias

Source

SymMap_v2

Preferred

Name

DB-006415

Role

alias

Source

SymMap_v2

Preferred

Name

DTXCID10365955

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID10365955

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60176033

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID90415104

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90415104

Role

alias

Source

itcmdb_public

Preferred

Name

FCH991544

Role

alias

Source

SymMap_v2

Preferred

Name

FT-0601140

Role

alias

Source

SymMap_v2

Preferred

Name

H302

Role

alias

Source

SymMap_v2

Preferred

Name

I02-1749

Role

alias

Source

SymMap_v2

Preferred

Name

Jsp004397

Role

alias

Source

SymMap_v2

Preferred

Name

KB-31406

Role

alias

Source

SymMap_v2

Preferred

Name

KS-00000185

Role

alias

Source

SymMap_v2

Preferred

Name

KSC205A7L

Role

alias

Source

SymMap_v2

Preferred

Name

MCULE-9036482350

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00975442

Role

alias

Source

SymMap_v2

Preferred

Name

MWGIDWPSRDMIQN-UHFFFAOYSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-002-045-376

Role

alias

Source

SymMap_v2

Preferred

Name

N-Demethylricinine

Role

alias

Source

SymMap_v2

Preferred

Name

NSC 409913

Role

alias

Source

HERB_v2

Preferred

Name

NSC 409913

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 642604

Role

alias

Source

HERB_v2

Preferred

Name

NSC 642604

Role

alias

Source

itcmdb_public

Preferred

Name

OR5829

Role

alias

Source

SymMap_v2

Preferred

Name

PubChem12986

Role

alias

Source

SymMap_v2

Preferred

Name

Q27108322

Role

alias

Source

itcmdb_public

Preferred

Name

Q27108322

Role

alias

Source

HERB_v2

Preferred

Name

RICININE

Role

alias

Source

itcmdb_public

Preferred

Name

RICININE

Role

alias

Source

HERB_v2

Preferred

Name

RP01641

Role

alias

Source

SymMap_v2

Preferred

Name

Recinine

Role

alias

Source

HERB_v2

Preferred

Name

Recinine

Role

alias

Source

itcmdb_public

Preferred

Name

Ricidine

Role

alias

Source

itcmdb_public

Preferred

Name

Ricidine

Role

alias

Source

HERB_v2

Preferred

Name

Ricinin

Role

alias

Source

HERB_v2

Preferred

Name

Ricinin

Role

alias

Source

itcmdb_public

Preferred

Name

Ritsinin

Role

alias

Source

HERB_v2

Preferred

Name

Ritsinin

Role

alias

Source

itcmdb_public

Preferred

Name

SBB055629

Role

alias

Source

SymMap_v2

Preferred

Name

SC-16990

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL103159

Role

alias

Source

SymMap_v2

Preferred

Name

ST50950002

Role

alias

Source

SymMap_v2

Preferred

Name

SY007475

Role

alias

Source

SymMap_v2

Preferred

Name

TL8006950

Role

alias

Source

SymMap_v2

Preferred

Name

VP11532

Role

alias

Source

SymMap_v2

Preferred

Name

W-206657

Role

alias

Source

SymMap_v2

Preferred

Name

Z-8450

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC12471710

Role

alias

Source

SymMap_v2

Preferred

Name

ZX-AT007024

Role

alias

Source

SymMap_v2

Preferred

Name

[(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] ace

Role

alias

Source

TCMBank

Preferred

Name

[(3S,4S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxo-hept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-oxan-3-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(3S,4S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

TCMBank

Preferred

Name

[(3S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxohex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-3-tetrahydropy

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hex-3-enyl]-2-hydroxy-3-keto-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydrop

Role

alias

Source

TCMBank

Preferred

Name

spinoside a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

RicinineSpinoside A蓖麻子BI MA YEDeslontainia spinosaCastorbean Leaf1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile1,2-Dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile1,2-dihydro-4-methoxy-2-oxopyridine-3-carbonitrile119626-74-32-HYDROXY-3-CYANO-4-METHOXYPYRIDINE2-HYDROXY-4-METHOXYNICOTINONITRILE2-HYDROXY-4-METHOXYPYRIDINE-3-CARBONITRILE21642-98-82K-0283-CYANO-4-METHOXY-2(1H)-PYRIDINONE3-Cyano-1,2-dihydro-4-methoxy-2-oxopyridine3-Cyano-2-hydroxy-4-methoxypyridine3-Cyano-2-hydroxy-4-methoxypyridine, AldrichCPR3-Cyano-4-methoxy-2-pyridinone3-Cyano-4-methoxy-2-pyridone3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile, AldrichCPR4-methoxy-2-oxo-1H-pyridine-3-carbonitrile4-methoxy-2-oxohydropyridine-3-carbonitrile524-40-3642C988642M988A18451A4649AB0012967AB0080016AB43127AC-1949AC1MDB3YAC1O3E1MACM21642988ACMC-1CH32ACT01571AJ-62336AK-23782AKOS005070058AKOS006280511AKOS015961823AM20070205AN-14421ANW-24534AX8004674BC208238BG01499106BR-23782C-5861C08809CC0265CH-207CHEBI:9229CHEMBL350154CJ-14093CL0187CS-D0769CTK1A5075CTK7B1808DB-006415DTXCID10365955DTXSID60176033DTXSID90415104FCH991544FT-0601140H302I02-1749Jsp004397KB-31406KS-00000185KSC205A7LMCULE-9036482350MFCD00975442MWGIDWPSRDMIQN-UHFFFAOYSA-NMolPort-002-045-376N-DemethylricinineNSC 409913NSC 642604OR5829PubChem12986Q27108322RP01641RecinineRicidineRitsininSBB055629SC-16990SCHEMBL103159ST50950002SY007475TL8006950VP11532W-206657Z-8450ZINC12471710ZX-AT007024[(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] ace[(3S,4S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxo-hept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-oxan-3-yl] ethanoate[(3S,4S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetate[(3S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetateacetic acid [(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxohex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-3-tetrahydropyacetic acid [(3S,4S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hex-3-enyl]-2-hydroxy-3-keto-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydrop

Cross References

Trusted external identifiers retained for this final record.

Cas

524-40-3524-40-4

Herb

HBIN042313HBIN042314HBIN044524

Npass

NPC202967NPC78625

Tcmid

1882520155

Tcmsp

MOL008142MOL008406MOL012537

Sym Map

SMIT09467SMIT09704SMIT17481SMIT17776

Tcm Id

1098

Pub Chem

106665281325

Tcmbank

TCMBANKIN038882TCMBANKIN057118TCMBANKIN061293

Etcm Ingredient

RicinineSpinoside A

Itcmdb Generated

ITX-INGREDIENT-012559BDE45DITX-INGREDIENT-7C2C5163B3BFITX-INGREDIENT-9B8B8239C411ITX-INGREDIENT-A4090508E247

Attributes

Merged source attributes and domain-specific metadata.

3.58496

2.96429

3.16061

Bic

0.87706

Cic

Phi

2.26465

Sic

0.99999

Log D

-0.591

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.591

Chi 0

9.13782

Chi 1

5.7019

Chi 2

4.65418

In Ch I

InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3

Mol Wt

164.164716.8650000000004

Pmi X

58.9687

Cas Id

524-40-3

Energy

2.61

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])N(C([H])([H])[H])C(=O)C(C#N)=C1OC([H])([H])[H]CN1C=CC(=C(C1=O)C#N)OC

Zagreb

Chi 3 C

0.7309

Chi 3 P

4.16699

Chi V 0

6.86562

Chi V 1

3.34113

Chi V 2

2.28697

Kappa 1

10.0833

Kappa 2

4.29687

Kappa 3

2.04081

Mol Log P

0.26557999999999994.045300000000002

Sc 3 Ch

Version

v1,v2

Alog P Mr

44.37

Chi 3 Ch

Dipole X

0.17536

Dipole Y

-0.40917

Dipole Z

Iac Mean

1.72192

In Ch Ikey

PETSAYFQSGAEQY-UHFFFAOYSA-NUODJOGKPOAZZHT-OCCINUARSA-N

Is Chiral

Ob Score

26.2609238326.26092526.26139.96685739.9668573139.967

Suppress

Tcm Name

蓖麻子

Admet Bbb

-1.168

Chi V 3 C

0.29616

Chi V 3 P

1.56184

Es Sum D O

11.239

Es Sum T N

8.611

E Adj Equ

110.045

E Adj Mag

160

Hba Count

Hbd Count

Iac Total

34.4386

Jurs Rasa

0.80379

Jurs Rncg

0.31531

Jurs Rncs

4.93264

Jurs Rpcg

0.39452

Jurs Rpcs

3.62099

Jurs Rpsa

0.1962

Jurs Sasa

325.425

Jurs Tasa

261.576

Jurs Tpsa

63.8491

Num Atoms

Num Bonds

Num Rings

Shadow Xy

49.3482

Shadow Xz

26.3814

Shadow Yz

21.5328

Shadow Nu

2.83444

Tcm Name2

BI MA YEDeslontainia spinosa

V Adj Equ

93.6032

V Adj Mag

110.039

Mol2 Path

/TCM_database/2003_3d_all/7353.mol2/TCM_database/2007_3d_all/20171.mol2

Reference

6586658;6, 658, 5507

Chi V 3 Ch

Dipole Mag

0.44516

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

4.836

Es Sum T Ch

Es Sum Ts C

1.797

Kappa 1 Am

8.49615

Kappa 2 Am

3.19861

Kappa 3 Am

1.38735

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.14

Es Sum Dss C

0.027

Es Sum S Ch3

3.012

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

1.334

Jurs Dpsa 1

60.0505

Jurs Dpsa 3

35.536

Jurs Fnsa 1

0.40773

Jurs Fnsa 2

-0.44962

Jurs Fnsa 3

-0.08307

Jurs Fpsa 1

0.59226

Jurs Fpsa 2

0.39397

Jurs Fpsa 3

0.02613

Jurs Pnsa 1

132.687

Jurs Pnsa 2

-146.317

Jurs Pnsa 3

-27.0316

Jurs Ppsa 1

192.738

Jurs Ppsa 3

8.50431

Jurs Wnsa 1

43.1799

Jurs Wnsa 2

-47.6152

Jurs Wnsa 3

-8.79679

Jurs Wpsa 1

62.7218

Jurs Wpsa 3

2.76751

Num Pi Bonds

Tcm Name En

Castorbean Leaf

Admet Psa 2 D

52.518

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.591

Admet Ext Ppb

-8.74984

Drug Likeness

0.1610.598

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

124

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.86621

Shadow Xyfrac

0.63763

Shadow Xzfrac

0.80498

Shadow Yzfrac

0.78861

Strain Energy

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

164.059

Molecular Sasa

327.298

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.63801

Shadow Ylength

8.02998

Shadow Zlength

3.40032

Admet Bbb Level

Isomeric Smiles

CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)CCN1C=CC(=C(C1=O)C#N)OC

Molecular Savol

291.728

Molecule Weight

164.18716.95

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-8.04494

Admet Solubility

-0.368

Canonical Smiles

CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CC3(C4CC=C5C(C4(CCC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)CCN1C=CC(=C(C1=O)C#N)OC

Herb Alias Names

RICININE524-40-3RicidineRitsininRecinine4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrileNSC 409913NSC 642604

Minimized Energy

-0.39

Molecular Weight

164.060716.380

Molecular Volume

130.68

Molecular Weight

164.16164.16 g/mol164.161

Num Macro Chains

Molecular Formula

C39H56O12C8H8N2O2

Molecular Formula

C8H8N2O2

Molecular Formula

C39H56O12C8H8N2O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

9704.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

85.0829

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.131

Admet Ext Hepatotoxic

-2.71071

Admet Unknown Alog P98

Molecular Surface Area

192.06

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

53.33

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.259

Admet Ext Ppb Applicability#Md

10.7617

Fda Maximum Daily Dose (Fdamdd)

0.0830.815

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.7429

Admet Ext Ppb Applicability#Mdpvalue

0.610495

Molecular Fractional Polar Surface Area

0.277

Admet Ext Hepatotoxic Applicability#Md

9.96629

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00509

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.096761

Quantitative Estimate Of Drug Likeness（Qed）

0.1440.598