IngredientID 35172

Thevebioside

C36H56O13

Relationship Network

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Herb: 4Ingredient: 1Reference: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35172
Core Entity Id: 42280
Source Entity Count: 1
Preferred Name: Thevebioside
Name En
Pubchem Id: 91697170
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])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H]) [C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(OC([H])([H])[H])[C@@]6 ([H])O[H]
Molecular Formula: C36H56O13
Molecular Weight: 696.8310
Inchikey: NBMKMJSSZYZNRL-JKWYOTQCSA-N
Inchi: InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24?,26-,27?,28?,29?,30+,31-,32?,33+,34+,35-,36+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O
Cas Id
Ob Score
Mol Logp: 0.9344
Num H Donors: 6
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Thevebioside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Thevebioside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Thevebioside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Thevebioside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄花夹竹桃

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA JIA ZHU TAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yellow Oleander

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-[(6-Deoxy-2-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide #

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(6-Deoxy-2-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide #

Role

alias

Source

HERB_v2

Preferred

Name

5-.beta.-Card-20(22)-enolide, 3-.beta.-((6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy)-14-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

5-.beta.-Card-20(22)-enolide, 3-.beta.-((6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy)-14-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1278824

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1278824

Role

alias

Source

HERB_v2

Preferred

Name

Card-20(22)-enolide, 3-((6-deoxy-2-O-beta-D-glucopyranosyl-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Card-20(22)-enolide, 3-[(6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

Thevebiosid

Role

alias

Source

HERB_v2

Preferred

Name

Thevebiosid

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

黄花夹竹桃HUANG HUA JIA ZHU TAOYellow Oleander3-[(6-Deoxy-2-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide #5-.beta.-Card-20(22)-enolide, 3-.beta.-((6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy)-14-hydroxy-BRN 1278824Card-20(22)-enolide, 3-((6-deoxy-2-O-beta-D-glucopyranosyl-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-Card-20(22)-enolide, 3-[(6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-Thevebiosid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN046290

Npass

NPC184044

Tcmid

21306

Pub Chem

91697170

Tcmbank

TCMBANKIN057415

Etcm Ingredient

Thevebioside

Itcmdb Generated

ITX-INGREDIENT-A7EBFB2195ADITX-INGREDIENT-DAAA0C88AABD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24?,26-,27?,28?,29?,30+,31-,32?,33+,34+,35-,36+/m1/s1

Mol Wt

696.8310000000007

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])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H]) [C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(OC([H])([H])[H])[C@@]6 ([H])O[H]

Mol Log P

0.9344000000000026

In Ch Ikey

NBMKMJSSZYZNRL-JKWYOTQCSA-N

Tcm Name

黄花夹竹桃

Tcm Name2

HUANG HUA JIA ZHU TAO

Mol2 Path

/TCM_database/2003_3d_all/8394.mol2

Reference

Num Hdonors

Tcm Name En

Yellow Oleander

Drug Likeness

0.163

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O

Herb Alias Names

ThevebiosidBRN 12788245-.beta.-Card-20(22)-enolide, 3-.beta.-((6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy)-14-hydroxy-Card-20(22)-enolide, 3-[(6-deoxy-2-O-.beta.-D-glucopyranosyl-3-O-methyl-.alpha.-L-glucopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-3-[(6-Deoxy-2-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide #Card-20(22)-enolide, 3-((6-deoxy-2-O-beta-D-glucopyranosyl-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Molecular Weight

696.370

Molecular Formula

C36H56O13

Molecular Formula

C36H56O13

Molecular Formula

C36H56O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.858

Quantitative Estimate Of Drug Likeness（Qed）

0.204