IngredientID 10486

Tomatine

C50H83NO21

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Herb: 2Ingredient: 1Reference: 2Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10486
Core Entity Id: 14816
Source Entity Count: 1
Preferred Name: Tomatine
Name En
Pubchem Id: 133612499
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N 2[H])O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H ])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C9([H])[H])[C@@]([H])(O[C@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%10)[C@]([H])(O[H])[C@@]([H])(C([H])([H]) O[H])O8)[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula: C50H83NO21
Molecular Weight: 1034.2000
Inchikey: REJLGAUYTKNVJM-SGXCCWNXSA-N
Inchi: InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/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[C@@H]6[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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
Cas Id: 17406-45-0
Ob Score
Mol Logp: -2.6973
Num H Donors: 13
Num H Acceptors: 22
Num Rotatable Bonds: 11
Drug Likeness: 0.0940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Alpha-tomatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-tomatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tomatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tomatine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tomatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-tomatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tomatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

西红柿

Role

TCM_name

Source

TCMBank

Preferred

Name

FAN QIE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tomato

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17406-45-0

Role

alias

Source

itcmdb_public

Preferred

Name

17406-45-0

Role

alias

Source

HERB_v2

Preferred

Name

A''-Tomatidine

Role

alias

Source

itcmdb_public

Preferred

Name

A''-Tomatidine

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9630

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9630

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 3558

Role

alias

Source

HERB_v2

Preferred

Name

HSDB 3558

Role

alias

Source

itcmdb_public

Preferred

Name

Lycopersicin

Role

alias

Source

itcmdb_public

Preferred

Name

Lycopersicin

Role

alias

Source

HERB_v2

Preferred

Name

NSC 9223

Role

alias

Source

HERB_v2

Preferred

Name

NSC 9223

Role

alias

Source

itcmdb_public

Preferred

Name

Tomatidine, glycoside

Role

alias

Source

HERB_v2

Preferred

Name

Tomatidine, glycoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tomatin

Role

alias

Source

HERB_v2

Preferred

Name

Tomatin

Role

alias

Source

itcmdb_public

Preferred

Name

Tomatine

Role

alias

Source

HERB_v2

Preferred

Name

Tomatine

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Tomatine

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Tomatine

Role

alias

Source

HERB_v2

Preferred

Name

tomatine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Alpha-tomatine西红柿FAN QIETomato17406-45-0A''-TomatidineCHEBI:9630HSDB 3558LycopersicinNSC 9223Tomatidine, glycosideTomatin

Cross References

Trusted external identifiers retained for this final record.

Cas

17406-45-0

Herb

HBIN015731HBIN046527

Npass

NPC213110

Tcmid

21419

Tcm Id

2152724100468

Pub Chem

13361249928523

Tcmbank

TCMBANKIN007214TCMBANKIN031698TCMBANKIN050927

Etcm Ingredient

Tomatine

Itcmdb Generated

ITX-INGREDIENT-359BB84A59CCITX-INGREDIENT-905B2E2BD21C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

Mol Wt

1034.200000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N 2[H])O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H ])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C9([H])[H])[C@@]([H])(O[C@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%10)[C@]([H])(O[H])[C@@]([H])(C([H])([H]) O[H])O8)[C@@]([H])(C([H])([H])O[H])O7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1

Mol Log P

-2.697299999999985

In Ch Ikey

REJLGAUYTKNVJM-SGXCCWNXSA-N

Tcm Name

西红柿

Tcm Name2

FAN QIE

Mol2 Path

/TCM_database/2003_3d_all/8454.mol2

Reference

4, 658, 4317, 5507

Num Hdonors

Tcm Name En

Tomato

Drug Likeness

0.094

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[C@@H]6[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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1

Herb Alias Names

TomatineLycopersicinA''-TomatidineTomatin17406-45-0Tomatidine, glycosideCHEBI:9630HSDB 3558NSC 9223

Molecular Weight

1031.570

Molecular Weight

1034.191034.2 g/mol

Molecular Formula

C51H85NO20

Molecular Formula

C50H83NO21C51H85NO20

Molecular Formula

C50H83NO21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.260

Quantitative Estimate Of Drug Likeness（Qed）

0.099