IngredientID 33525

Solamargine

C45H73NO15

Relationship Network

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

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Trial: 2Herb: 9Ingredient: 1Reference: 6Target: 12Links: 29

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33525
Core Entity Id: 40457
Source Entity Count: 1
Preferred Name: Solamargine
Name En
Pubchem Id: 168971
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]4([H])[C@@]([H])(O[C@]5(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C ([H])([H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C @@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula: C45H73NO15
Molecular Weight: 868.0710
Inchikey: MBWUSSKCCUMJHO-SXCAMOPPSA-N
Inchi: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
Cas Id
Ob Score: 10.9010
Mol Logp: 0.8147
Num H Donors: 9
Num H Acceptors: 16
Num Rotatable Bonds: 7
Drug Likeness: 0.1610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Solamargine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-solamarine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-solamarine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solamargine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solamargine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Solamargine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Solamargine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solamargine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-solamarine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-solamarine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

千年不烂心

Role

TCM_name

Source

TCMBank

Preferred

Name

液电茄

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN NIAN BU LAN XIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

YE DIAN QIE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bitter Nightshade Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Soda-apple Nightshade

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-SOLAMARGINE

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

.DELTA.-SOLANIGRINE

Role

alias

Source

itcmdb_public

Preferred

Name

.DELTA.-SOLANIGRINE

Role

alias

Source

HERB_v2

Preferred

Name

20311-51-7

Role

alias

Source

HERB_v2

Preferred

Name

20311-51-7

Role

alias

Source

TCMBank

Preferred

Name

20311-51-7

Role

alias

Source

itcmdb_public

Preferred

Name

3671-38-3

Role

alias

Source

itcmdb_public

Preferred

Name

3671-38-3

Role

alias

Source

HERB_v2

Preferred

Name

8KG991E7BN

Role

alias

Source

HERB_v2

Preferred

Name

8KG991E7BN

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762352

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762352

Role

alias

Source

HERB_v2

Preferred

Name

C10819

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:189918

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:189918

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9185

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9185

Role

alias

Source

itcmdb_public

Preferred

Name

DA-71439

Role

alias

Source

itcmdb_public

Preferred

Name

DA-71439

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601104299

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601104299

Role

alias

Source

itcmdb_public

Preferred

Name

HY-129124

Role

alias

Source

HERB_v2

Preferred

Name

HY-129124

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 407810

Role

alias

Source

HERB_v2

Preferred

Name

NSC 407810

Role

alias

Source

TCMBank

Preferred

Name

NSC 407810

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 94735

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 94735

Role

alias

Source

HERB_v2

Preferred

Name

NSC407810

Role

alias

Source

SymMap_v2

Preferred

Name

SOLAMARGINE, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

SOLAMARIN, BETA

Role

alias

Source

HERB_v2

Preferred

Name

SOLAMARIN, BETA

Role

alias

Source

itcmdb_public

Preferred

Name

Solamargin

Role

alias

Source

HERB_v2

Preferred

Name

Solamargin

Role

alias

Source

itcmdb_public

Preferred

Name

Solamargine

Role

alias

Source

TCMBank

Preferred

Name

UNII-8KG991E7BN

Role

alias

Source

HERB_v2

Preferred

Name

UNII-8KG991E7BN

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-

Role

alias

Source

TCMBank

Preferred

Name

β-solamarine

Role

alias

Source

TCMBank

Preferred

Name

Spirosol-5-en-3-ol; (3beta,22s,25s)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Beta-solamarine千年不烂心液电茄QIAN NIAN BU LAN XINYE DIAN QIEBitter Nightshade FruitSoda-apple Nightshade(-)-SOLAMARGINE(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.DELTA.-SOLANIGRINE20311-51-73671-38-38KG991E7BNAKOS040762352C10819CHEBI:189918CHEBI:9185DA-71439DTXSID601104299HY-129124NSC 407810NSC 94735NSC407810SOLAMARGINE, (-)-SOLAMARIN, BETASolamarginUNII-8KG991E7BNbeta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-β-solamarineSpirosol-5-en-3-ol; (3beta,22s,25s)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

14197-65-020311-51-73671-38-3

Hit

C0623C1074

Herb

HBIN018329HBIN044265HBIN044576

Npass

NPC122819

Tcmid

200282003125271

Tcmsp

MOL006851MOL006855MOL007353

Sym Map

SMIT00661SMIT27652

Tcm Id

17109219046240923845

Pub Chem

16897143708073611

Tcmbank

TCMBANKIN016985TCMBANKIN022633TCMBANKIN036892TCMBANKIN047982

Etcm Ingredient

Solamarginebeta-solamarine

Itcmdb Generated

ITX-INGREDIENT-48A48C5FF205ITX-INGREDIENT-8B5B0651D758ITX-INGREDIENT-C7717D0D6977ITX-INGREDIENT-FB2413A5E574

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1

Mol Wt

868.0710000000006

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]4([H])[C@@]([H])(O[C@]5(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C ([H])([H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C @@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)NC1

Mol Log P

0.8147000000000062

Version

v1,v2v2

In Ch Ikey

MBWUSSKCCUMJHO-SXCAMOPPSA-NMBWUSSKCCUMJHO-ZGXDEBHDSA-N

Ob Score

10.90110.9013428910.901343

Suppress

Tcm Name

千年不烂心液电茄

Tcm Name2

QIAN NIAN BU LAN XINYE DIAN QIE

Mol2 Path

/TCM_database/2003_3d_all/7789.mol2/TCM_database/2007_3d_all/20044.mol2/TCM_database/2007_3d_all/20045.mol2

Reference

5, 6, 66066, 658, 660, 5508

Num Hdonors

Tcm Name En

Bitter Nightshade FruitSoda-apple Nightshade

Drug Likeness

0.161

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1

Molecule Weight

577.89

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1

Herb Alias Names

3671-38-3(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolSOLAMARIN, BETANSC 94735CHEBI:189918DTXSID601104299AKOS040762352DA-71439HY-129124

Molecular Weight

867.500

Molecular Weight

575.78868.1 g/mol

Molecule Formula

C45H73NO15

Molecular Formula

C45H73NO15

Molecular Formula

C33H53NO7C45H73NO15

Molecular Formula

C45H73NO15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.6830.900

Quantitative Estimate Of Drug Likeness（Qed）

0.161