IngredientID 12024

Baohuoside vii

C33H40O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12024
Core Entity Id: 16533
Source Entity Count: 1
Preferred Name: Baohuoside vii
Name En
Pubchem Id: 5492427
Smiles Canonical: c1([H])c([H])c(C2=C(O[C@]3([H])O[C@](C([H])([H])[H])([H])[C@]([H])(O[C@@]4(O[C@@](C([H])([H])O[H])([H])[C@](O[H])([H])[C@@](O[H])([H])[C@]4(O[H])[H])[H])[C@](O[H])([H])[C@]3(O[H])[H])C(=O)c5c(c(C([H]) ([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c([H])c5O[H])O2)c([H])c([H])c1OC([H])([H])[H]
Molecular Formula: C33H40O15
Molecular Weight: 676.6680
Inchikey: VCWUZNQATFVWGL-ITFJRHMYSA-N
Inchi: InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-23(38)31(29(46-30(17)21)15-6-8-16(43-4)9-7-15)48-32-27(42)25(40)28(14(3)44-32)47-33-26(41)24(39)22(37)20(12-34)45-33/h5-9,11,14,20,22,24-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+,28-,32-,33-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 0.4190
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 9
Drug Likeness: 0.1430
Polar Surface Area: 234.0000
Molecular Volume: 431.0000
Alogp: 1.0000

Names

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

Name

Baohuoside VII

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Baohuoside VII

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Baohuoside vii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Baohuoside vii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

淫羊藿

Role

TCM_name

Source

TCMBank

Preferred

Name

Epimedium koreanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Epimedium Herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

119730-89-1

Role

alias

Source

itcmdb_public

Preferred

Name

119730-89-1

Role

alias

Source

HERB_v2

Preferred

Name

3,5,7-(Trihydroxy)-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranosyl(4-1)-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7-(Trihydroxy)-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranosyl(4-1)-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

BaohuosideVII

Role

alias

Source

itcmdb_public

Preferred

Name

BaohuosideVII

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID2075053

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID2075053

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90152562

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90152562

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2290

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2290

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

3,4',5,7-tetrahydroxy-8-prenylflavone; 4'-me ether,3-o-[beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

淫羊藿Epimedium koreanumEpimedium Herb119730-89-13,5,7-(Trihydroxy)-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranosyl(4-1)-glucopyranoside3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one4H-1-Benzopyran-4-one, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-BaohuosideVIIDTXCID2075053DTXSID90152562HY-N229013.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal3,4',5,7-tetrahydroxy-8-prenylflavone; 4'-me ether,3-o-[beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

119730-89-1

Herb

HBIN017583HBIN007263

Npass

NPC211773

Tcmid

2143

Tcm Id

8324

Pub Chem

5492427

Tcmbank

TCMBANKIN048084TCMBANKIN028577

Etcm Ingredient

Baohuoside VII

Itcmdb Generated

ITX-INGREDIENT-22B9C53E6C54

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-23(38)31(29(46-30(17)21)15-6-8-16(43-4)9-7-15)48-32-27(42)25(40)28(14(3)44-32)47-33-26(41)24(39)22(37)20(12-34)45-33/h5-9,11,14,20,22,24-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+,28-,32-,33-/m0/s1

Mol Wt

676.6680000000005

Smiles

c1([H])c([H])c(C2=C(O[C@]3([H])O[C@](C([H])([H])[H])([H])[C@]([H])(O[C@@]4(O[C@@](C([H])([H])O[H])([H])[C@](O[H])([H])[C@@](O[H])([H])[C@]4(O[H])[H])[H])[C@](O[H])([H])[C@]3(O[H])[H])C(=O)c5c(c(C([H]) ([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c([H])c5O[H])O2)c([H])c([H])c1OC([H])([H])[H]

37 Flag

C Count

Mol Log P

0.4189999999999992

N Count

O Count

P Count

S Count

In Ch Ikey

VCWUZNQATFVWGL-ITFJRHMYSA-N

Tcm Name

淫羊藿

Tcm Name2

Epimedium koreanum

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Baohuoside VII.mol2

Num Hdonors

Tcm Name En

Epimedium Herb

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Num H Donors

Drug Likeness

0.143

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

119730-89-13-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneDTXSID901525623,5,7-(Trihydroxy)-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranosyl(4-1)-glucopyranoside4H-1-Benzopyran-4-one, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-BaohuosideVII3-((2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneDTXCID2075053HY-N2290

Molecular Weight

674.260

Molecular Volume

431

Molecular Weight

677

Molecular Formula

C34H42O14

Molecular Formula

C33H40O15

Molecular Formula

C33H40O15

Num Rotatable Bonds

Molecular Polar Surface Area

234

Fda Maximum Daily Dose (Fdamdd)

0.009

Quantitative Estimate Of Drug Likeness（Qed）

0.149