IngredientID 24374

Leonoside b

C36H48O19

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24374
Core Entity Id: 30279
Source Entity Count: 1
Preferred Name: Leonoside b
Name En
Pubchem Id: 131752797
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O
Molecular Formula: C36H48O19
Molecular Weight: 784.7610
Inchikey: ZIPURHYPGUGDEP-RMKNXTFCSA-N
Inchi: InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+
Isomeric Smiles: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9466
Num H Donors: 9
Num H Acceptors: 19
Num Rotatable Bonds: 14
Drug Likeness: 0.0740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Leonoside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Leonoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leonoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leontoside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Leontoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Leontoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leontoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

灰白益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

黄花败酱

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA BAI JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUI BAI YI MU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dahurian Patrinia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Glaucescent Motherwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4R,5R,6S)-4-(((2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

135010-56-9

Role

alias

Source

itcmdb_public

Preferred

Name

135010-56-9

Role

alias

Source

HERB_v2

Preferred

Name

140147-67-7

Role

alias

Source

HERB_v2

Preferred

Name

140147-67-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:169177

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:169177

Role

alias

Source

itcmdb_public

Preferred

Name

Leonoside B

Role

alias

Source

itcmdb_public

Preferred

Name

Leonoside B

Role

alias

Source

HERB_v2

Preferred

Name

[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-(3-Hydroxy, 4-methoxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glycopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-(3-Hydroxy, 4-methoxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glycopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Leontoside B灰白益母草黄花败酱HUANG HUA BAI JIANGHUI BAI YI MU CAODahurian PatriniaGlaucescent Motherwort(2R,3R,4R,5R,6S)-4-(((2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid135010-56-9140147-67-7CHEBI:169177[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-(3-Hydroxy, 4-methoxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glycopyranosidebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032894HBIN032900

Tcmid

1263312638

Pub Chem

1317527976444021

Tcmbank

TCMBANKIN039384TCMBANKIN042409TCMBANKIN060216

Etcm Ingredient

Leontoside B

Itcmdb Generated

ITX-INGREDIENT-56DC6847E2DEITX-INGREDIENT-6FC5DD23AB67

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+

Mol Wt

784.7610000000009

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O

Mol Log P

-1.946599999999995

In Ch Ikey

ZIPURHYPGUGDEP-RMKNXTFCSA-N

Tcm Name

灰白益母草黄花败酱

Tcm Name2

HUANG HUA BAI JIANGHUI BAI YI MU CAO

Mol2 Path

/TCM_database/2007_3d_all/12638.mol2/TCM_database/2007_3d_all/12643.mol2

Reference

2, 660, 1521249

Num Hdonors

Tcm Name En

Dahurian PatriniaGlaucescent Motherwort

Drug Likeness

0.074

Num Hacceptors

Isomeric Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O

Herb Alias Names

[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate140147-67-7135010-56-9beta-(3-Hydroxy, 4-methoxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glycopyranosidebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)(2R,3R,4R,5R,6S)-4-(((2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid(4-(4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEBI:169177

Molecular Weight

766.450

Molecular Weight

784.8 g/mol

Molecular Formula

C41H66O13

Molecular Formula

C36H48O19

Molecular Formula

C36H48O19

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.413

Quantitative Estimate Of Drug Likeness（Qed）

0.138