IngredientID 16823

Degalactotigonin

C30H48O3

Relationship Network

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Herb: 9Ingredient: 1Reference: 1Target: 12Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16823
Core Entity Id: 21868
Source Entity Count: 1
Preferred Name: Degalactotigonin
Name En
Pubchem Id: 138115302
Smiles Canonical: 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)OC1
Molecular Formula: C30H48O3
Molecular Weight: 1035.1840
Inchikey: BJNQXJIQCPPOHN-NUKVSUKUSA-N
Inchi: InChI=1S/C30H48O3/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(31)28(5,19-33-32)24(27)14-18-30(25,29)7/h9,23-25,32H,8,10-19H2,1-7H3/b22-21-/t23?,24?,25?,27-,28?,29-,30-/m0/s1
Isomeric Smiles: CC(=CCC/C(=C\1/CC[C@]2(C1CCC3[C@@]2(CCC4[C@@]3(CCC(=O)C4(C)COO)C)C)C)/C)C
Cas Id
Ob Score: 11.4995
Mol Logp: -2.2703
Num H Donors: 1
Num H Acceptors: 22
Num Rotatable Bonds: 11
Drug Likeness: 0.0970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Degalactotigonin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Degalactotigonin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Degalactotigonin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Degalactotigonin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Degalactotigonin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Desgalactotigonin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Desgalactotigonin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Desgalactotigonin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Desgalactotigonin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Desgalactotigonin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

degalactotigonin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

知母

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Anemarrhena

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(beta-Lycotetraosyl)-(25R)-5alpha-spirostan-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(beta-Lycotetraosyl)-(25R)-5alpha-spirostan-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

39941-51-0

Role

alias

Source

itcmdb_public

Preferred

Name

39941-51-0

Role

alias

Source

HERB_v2

Preferred

Name

5260-40-2

Role

alias

Source

HERB_v2

Preferred

Name

5260-40-2

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763715

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763715

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL454566

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL454566

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID80227793

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID80227793

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90276515

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90276515

Role

alias

Source

HERB_v2

Preferred

Name

Degalactotigonin, analytical standard

Role

alias

Source

itcmdb_public

Preferred

Name

Degalactotigonin, analytical standard

Role

alias

Source

HERB_v2

Preferred

Name

Diuranthoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

diuranthoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

133097-97-9

Role

alias

Source

itcmdb_public

Preferred

Name

Diuranthoside A

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-galactopyranoside, (3beta,5alpha,25S)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Role

alias

Source

HERB_v2

Preferred

Name

Uttronin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Uttronin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

NSC698797

Role

alias

Source

HERB_v2

Preferred

Name

Spirostan-3-yl 4-O-(2-O-hexopyranosyl-3-O-pentopyranosylhexopyranosyl)hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Desglucolanatigonin II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Desglucolanatigonin Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Desglucolanatigonin ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

CHEMBL505764

Role

alias

Source

HERB_v2

Preferred

Name

desglucolanatigonin ii

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Desgalactotigonin知母ZHI MUCommon Anemarrhena(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside3-O-(beta-Lycotetraosyl)-(25R)-5alpha-spirostan-3beta-ol39941-51-05260-40-2AKOS040763715CHEMBL454566DTXCID80227793DTXSID90276515Degalactotigonin, analytical standardDiuranthoside a133097-97-9beta-D-galactopyranoside, (3beta,5alpha,25S)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-Uttronin A2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triolNSC698797Spirostan-3-yl 4-O-(2-O-hexopyranosyl-3-O-pentopyranosylhexopyranosyl)hexopyranosideDesglucolanatigonin IICHEMBL505764

Cross References

Trusted external identifiers retained for this final record.

Cas

39941-51-0

Herb

HBIN022956HBIN023458HBIN024278HBIN047649HBIN023461

Npass

NPC30856NPC97700

Tcmid

308724869327565249

Tcmsp

MOL007361MOL007354MOL004494

Sym Map

SMIT01002SMIT23334SMIT08806SMIT06412SMIT15009

Tcm Id

19962

Pub Chem

1381153021624015993385415115949677344584313

Tcmbank

TCMBANKIN010084TCMBANKIN045525TCMBANKIN060519TCMBANKIN035658TCMBANKIN023430

Etcm Ingredient

DegalactotigoninDesgalactotigoninUttronin ADesglucolanatigonin II

Itcmdb Generated

ITX-INGREDIENT-5EAA199A27AFITX-INGREDIENT-83D5DA44902CITX-INGREDIENT-920790B78293ITX-INGREDIENT-A4E8B2C9B45BITX-INGREDIENT-A5C6C3354F2EITX-INGREDIENT-C9F7C6552955ITX-INGREDIENT-E1A377863D24

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O3/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(31)28(5,19-33-32)24(27)14-18-30(25,29)7/h9,23-25,32H,8,10-19H2,1-7H3/b22-21-/t23?,24?,25?,27-,28?,29-,30-/m0/s1InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)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(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,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-/m1/s1

Mol Wt

1035.184000000001456.7110000000004

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)OC1[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@ ]5([H])[C@]([H])([C@]6([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]7(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O7)O8)[C@]8([H])C6([H])[H])C([H])([H])C5([H])[H])C ([H])([H])C9([H])[H])[C@@]9([H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O% 10)[C@]1([H])O[H]

Mol Log P

-2.2702999999999838.157000000000007

Version

v1,v2v2

In Ch Ikey

BJNQXJIQCPPOHN-NUKVSUKUSA-NVLDRTHVVFYISMV-WMMVJHDBSA-N

Ob Score

11.499527611.49952811.5

Suppress

Tcm Name

知母

Tcm Name2

ZHI MU

Mol2 Path

/TCM_database/2003_3d_all/2199.mol2/TCM_database/2007_3d_all/04870.mol2

Reference

22, 1636

Num Hdonors

112

Tcm Name En

Common Anemarrhena

Drug Likeness

0.0970.258

Num Hacceptors

223

Isomeric Smiles

CC(=CCC/C(=C\1/CC[C@]2(C1CCC3[C@@]2(CCC4[C@@]3(CCC(=O)C4(C)COO)C)C)C)/C)CC[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)OC1

Molecule Weight

1035.32

Canonical Smiles

CC(=CCCC(=C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)COO)C)C)C)C)CCC1CCC2(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)OC1

Herb Alias Names

39941-51-0DTXSID902765155260-40-2CHEMBL4545663-O-(beta-Lycotetraosyl)-(25R)-5alpha-spirostan-3beta-olDTXCID80227793Degalactotigonin, analytical standardAKOS040763715(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

Molecular Weight

1034.530

Molecular Weight

1035.2 g/mol

Molecule Formula

C50H82O22

Molecular Formula

C50H82O22

Molecular Formula

C50H82O22

Molecular Formula

C30H48O3C50H82O22

Num Rotatable Bonds

115

Link Ingredient Id

6412.0

Fda Maximum Daily Dose (Fdamdd)

0.0210.041

Quantitative Estimate Of Drug Likeness（Qed）

0.097