IngredientID 13306

C10822

C27H43NO2

Relationship Network

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

Click a node to open it in a new tab

Herb: 12Ingredient: 1Target: 7Links: 19

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13306
Core Entity Id: 17958
Source Entity Count: 1
Preferred Name: C10822
Name En
Pubchem Id: 122172924
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(C([H])([H])C([H])([H])[C@](C([H])([H])[H])( [H])C([H])([H])N5[H])[C@]4(C([H])([H])[H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H43NO2
Molecular Weight: 413.6460
Inchikey: KWVISVAMQJWJSZ-MEPOCMDBSA-N
Inchi: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/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)C)C)NC1
Cas Id: 126-17-0
Ob Score: 14.6258
Mol Logp: 5.2869
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

C10822

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Solasodine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Solasonine_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

C10822

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

C10822

Role

preferred

Source

TCMBank

Preferred

Yes

Name

C10822

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

C10822

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solasodine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Solasodine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solasodine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solasodine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Solasonine_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solasonine_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solasonine_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

solasodine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

solasonine_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

龙葵;辣椒;茄叶;苏新业百盈;天茄子;澳洲茄;澳洲企茄;千年不烂心;黑百合;素馨叶白英;茨田茄;刺天茄;茄页

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG KUI;LA JIAO;QIE YE;SU XIN YE BAI YING;TIAN QIE ZI;AO ZHOU QIE;AO ZHOU QIE;QIAN NIAN BU LAN XIN;HEI BAI HE;SU XIN YE BAI YING;CI TIAN QIE;CI TIAN QIE;TAIN QIE ZI;QIE YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

BIack Nightshade;Bush Redpepper;Garden EggpIant Leaf ;Jasmine Nightshade;Indian Nightshade;AustraIian Nightshade;Australian Nightshade;Bitter Nightshade Fruit;Kamchatka Fritil lary ;Jasmine Nightshade ;Khasi Nightshade Fruit;Khasi Nightshade Fruit ;Garden Eggplant Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Solasodine

Role

alias

Source

itcmdb_public

Preferred

Name

126-17-0

Role

alias

Source

itcmdb_public

Preferred

Name

126-17-0

Role

alias

Source

TCMBank

Preferred

Name

126-17-0

Role

alias

Source

HERB_v2

Preferred

Name

BPBio1_000799

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000725

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9190

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9190

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL514596

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL514596

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL514596

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL514596

Role

alias

Source

itcmdb_public

Preferred

Name

J-005343

Role

alias

Source

TCMBank

Preferred

Name

J-005343

Role

alias

Source

HERB_v2

Preferred

Name

J-005343

Role

alias

Source

SymMap_v2

Preferred

Name

J-005343

Role

alias

Source

itcmdb_public

Preferred

Name

KWVISVAMQJWJSZ-MEPOCMDBSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

KWVISVAMQJWJSZ-MEPOCMDBSA-N

Role

alias

Source

TCMBank

Preferred

Name

KWVISVAMQJWJSZ-MEPOCMDBSA-N

Role

alias

Source

HERB_v2

Preferred

Name

KWVISVAMQJWJSZ-MEPOCMDBSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

NSC178260

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000663

Role

alias

Source

TCMBank

Preferred

Name

Purapuridine

Role

alias

Source

HERB_v2

Preferred

Name

Purapuridine

Role

alias

Source

itcmdb_public

Preferred

Name

SOLASADINE

Role

alias

Source

HERB_v2

Preferred

Name

SOLASADINE

Role

alias

Source

itcmdb_public

Preferred

Name

STOCK1N-18148

Role

alias

Source

TCMBank

Preferred

Name

Solancarpidine

Role

alias

Source

HERB_v2

Preferred

Name

Solancarpidine

Role

alias

Source

itcmdb_public

Preferred

Name

Solanearpidine

Role

alias

Source

HERB_v2

Preferred

Name

Solanearpidine

Role

alias

Source

itcmdb_public

Preferred

Name

Solanidine-S

Role

alias

Source

itcmdb_public

Preferred

Name

Solanidine-S

Role

alias

Source

HERB_v2

Preferred

Name

Solasod-5-en-3 beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Solasod-5-en-3 beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Solasodin

Role

alias

Source

itcmdb_public

Preferred

Name

Solasodin

Role

alias

Source

HERB_v2

Preferred

Name

Spirosol-5-en-3-ol,=

Role

alias

Source

HERB_v2

Preferred

Name

Spirosol-5-en-3-ol,=

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC8143844

Role

alias

Source

TCMBank

Preferred

Name

ZINC8143844

Role

alias

Source

SymMap_v2

Preferred

Name

solamargine_qt

Role

alias

Source

TCMBank

Preferred

Name

solasodine

Role

alias

Source

HERB_v2

Preferred

Name

solasodine

Role

alias

Source

SymMap_v2

Preferred

Name

solasodine-3-O-α-L-rhamnopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranoside_qt

Role

alias

Source

TCMBank

Preferred

Name

α-solasonine_qt

Role

alias

Source

TCMBank

Preferred

Name

β1-solamargine_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

SolasodineSolasonine_Qt龙葵;辣椒;茄叶;苏新业百盈;天茄子;澳洲茄;澳洲企茄;千年不烂心;黑百合;素馨叶白英;茨田茄;刺天茄;茄页LONG KUI;LA JIAO;QIE YE;SU XIN YE BAI YING;TIAN QIE ZI;AO ZHOU QIE;AO ZHOU QIE;QIAN NIAN BU LAN XIN;HEI BAI HE;SU XIN YE BAI YING;CI TIAN QIE;CI TIAN QIE;TAIN QIE ZI;QIE YEBIack Nightshade;Bush Redpepper;Garden EggpIant Leaf ;Jasmine Nightshade;Indian Nightshade;AustraIian Nightshade;Australian Nightshade;Bitter Nightshade Fruit;Kamchatka Fritil lary ;Jasmine Nightshade ;Khasi Nightshade Fruit;Khasi Nightshade Fruit ;Garden Eggplant Leaf(-)-Solasodine126-17-0BPBio1_000799BSPBio_000725CHEBI:9190CHEMBL514596J-005343KWVISVAMQJWJSZ-MEPOCMDBSA-NNSC178260Prestwick3_000663PurapuridineSOLASADINESTOCK1N-18148SolancarpidineSolanearpidineSolanidine-SSolasod-5-en-3 beta-olSolasodinSpirosol-5-en-3-ol,=ZINC8143844solamargine_qtsolasodine-3-O-α-L-rhamnopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranoside_qtα-solasonine_qtβ1-solamargine_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

126-17-0

Herb

HBIN019212HBIN044316HBIN044321

Npass

NPC85001NPC95920

Tcmid

20050

Tcmsp

MOL006850MOL006854MOL008738

Sym Map

SMIT08400SMIT08402SMIT17748

Tcm Id

1881523924910

Pub Chem

12217292412931690013770474016061352442985445842075200420525057019876432036671064291069504

Tcmbank

TCMBANKIN002126TCMBANKIN010909TCMBANKIN035229TCMBANKIN057271

Etcm Ingredient

Solasodine

Itcmdb Generated

ITX-INGREDIENT-11F15090D094ITX-INGREDIENT-AA495A1C8C09

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

Mol Wt

413.6460000000002

Cas Id

126-17-0

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(C([H])([H])C([H])([H])[C@](C([H])([H])[H])( [H])C([H])([H])N5[H])[C@]4(C([H])([H])[H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

Mol Log P

5.286900000000005

Version

v1,v2

In Ch Ikey

KWVISVAMQJWJSZ-MEPOCMDBSA-NKWVISVAMQJWJSZ-VKROHFNGSA-N

Ob Score

14.62581214.6258124514.62616.87916.8791277416.879128

Suppress

Tcm Name

龙葵;辣椒;茄叶;苏新业百盈;天茄子;澳洲茄;澳洲企茄;千年不烂心;黑百合;素馨叶白英;茨田茄;刺天茄;茄页

Tcm Name2

LONG KUI;LA JIAO;QIE YE;SU XIN YE BAI YING;TIAN QIE ZI;AO ZHOU QIE;AO ZHOU QIE;QIAN NIAN BU LAN XIN;HEI BAI HE;SU XIN YE BAI YING;CI TIAN QIE;CI TIAN QIE;TAIN QIE ZI;QIE YE

Mol2 Path

/TCM_database/2003_3d_all/7802.mol2

Reference

6, 658, 660

Num Hdonors

Tcm Name En

Drug Likeness

0.53

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)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)C)C)NC1

Molecule Weight

413.71

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

Herb Alias Names

solasodine126-17-0PurapuridineSolanearpidineSolasodin(-)-SolasodineSolancarpidineSOLASADINECHEBI:9190Solanidine-S

Molecular Weight

413.330

Molecular Weight

413.6 g/mol413.64413.71

Molecular Formula

C27H43NO2

Molecular Formula

C27H43NO2

Molecular Formula

C27H43NO2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.942

Quantitative Estimate Of Drug Likeness（Qed）

0.530