IngredientID 24290

Lavansulifoliside

C34H44O19

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24290
Core Entity Id: 30185
Source Entity Count: 1
Preferred Name: Lavansulifoliside
Name En
Pubchem Id: 6450096
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
Molecular Formula: C34H44O19
Molecular Weight: 756.7070
Inchikey: UDHCHDJLZGYDDM-UVQMCPPLSA-N
Inchi: InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.5526
Num H Donors: 11
Num H Acceptors: 19
Num Rotatable Bonds: 12
Drug Likeness: 0.0600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lavansulifoliside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lavansulifoliside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lavansulifoliside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

灰白益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

HUI BAI YI MU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glaucescent Motherwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-(3,4-Dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-beta-D-glucopyranoside 4-(3-(3,4-dihydroxyphenyl)-2-propenoate)

Role

alias

Source

HERB_v2

Preferred

Name

(E)-2-(3,4-Dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-beta-D-glucopyranoside 4-(3-(3,4-dihydroxyphenyl)-2-propenoate)

Role

alias

Source

itcmdb_public

Preferred

Name

129097-46-7

Role

alias

Source

HERB_v2

Preferred

Name

129097-46-7

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydroxy-beta-phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-dihydroxy-beta phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID901333360

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID901333360

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00904211

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00904211

Role

alias

Source

itcmdb_public

Preferred

Name

Phlinoside B

Role

alias

Source

itcmdb_public

Preferred

Name

Phlinoside B

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

灰白益母草HUI BAI YI MU CAOGlaucescent Motherwort((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(E)-2-(3,4-Dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-beta-D-glucopyranoside 4-(3-(3,4-dihydroxyphenyl)-2-propenoate)129097-46-73,4-Dihydroxy-beta-phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranoside3,4-dihydroxy-beta phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranosideDTXCID901333360DTXSID00904211Phlinoside B[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032774

Tcmid

12574

Pub Chem

6450096

Tcmbank

TCMBANKIN007181

Itcmdb Generated

ITX-INGREDIENT-31AC961D903F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1

Mol Wt

756.7070000000009

Mol Log P

-2.552599999999997

In Ch Ikey

UDHCHDJLZGYDDM-UVQMCPPLSA-N

Tcm Name

灰白益母草

Tcm Name2

HUI BAI YI MU CAO

Mol2 Path

/TCM_database/2007_3d_all/12579.mol2

Reference

2499

Num Hdonors

Tcm Name En

Glaucescent Motherwort

Drug Likeness

0.06

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](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)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O

Herb Alias Names

Phlinoside B129097-46-7[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateDTXSID00904211(E)-2-(3,4-Dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-beta-D-glucopyranoside 4-(3-(3,4-dihydroxyphenyl)-2-propenoate)3,4-dihydroxy-beta phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranoside3,4-Dihydroxy-beta-phenylethoxy-O-beta-xylopyranosyl-(1-2)-alpha-rhamnopyranosyl-(1-3)-4-O-caffeoyl-beta-glucopyranosidebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-beta-D-xylopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateDTXCID901333360

Molecular Formula

C34H44O19

Num Rotatable Bonds