IngredientID 21997

Icariside ii

C27H30O10

Relationship Network

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Herb: 6Ingredient: 1Meta-analysis: 1Reference: 2Target: 12Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21997
Core Entity Id: 27635
Source Entity Count: 1
Preferred Name: Icariside ii
Name En
Pubchem Id: 5488822
Smiles Canonical: C([H])([H])([H])\C(=C([H])\C([H])([H])c1c(OC(c(c([H])c([H])c2OC([H])([H])[H])c([H])c2[H])=C(O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C4=O)c4c(O[H])c([H])c1O[ H])\C([H])([H])[H]
Molecular Formula: C27H30O10
Molecular Weight: 514.5270
Inchikey: NGMYNFJANBHLKA-LVKFHIPRSA-N
Inchi: InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/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
Cas Id: 113558-15-9
Ob Score: 3.7010
Mol Logp: 2.5948
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.3100
Polar Surface Area: 146.0000
Molecular Volume: 313.0000
Alogp: 3.0000

Names

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

Name

Baohuoside I

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3,5,7-Trihydroxy-4'-Methoxyl-8-Prenylflavone-3-O-Rhamnopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5,7-trihydroxy-4'-methoxyl-8-prenylflavone-3-o-rhamnopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,5,7-trihydroxy-4'-methoxyl-8-prenylflavone-3-o-rhamnopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Baohuoside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Baohuoside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Baohuoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Baohuoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Icariside Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Icariside ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Icariside ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

baohuo side I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

icariside II

Role

preferred

Source

TCMBank

Preferred

Yes

Name

icariside II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

淫羊藿

Role

TCM_name

Source

TCMBank

Preferred

Name

Epimedium koreanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Epimedium sagittatum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Epimedium Herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

113558-15-9

Role

alias

Source

HERB_v2

Preferred

Name

113558-15-9

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

BAOHUOSIDEI

Role

alias

Source

itcmdb_public

Preferred

Name

Baohuoside I

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:82619

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:82619

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL560116

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL560116

Role

alias

Source

HERB_v2

Preferred

Name

Icariside II

Role

alias

Source

itcmdb_public

Preferred

Name

Icariside II

Role

alias

Source

HERB_v2

Preferred

Name

Icarlin II

Role

alias

Source

itcmdb_public

Preferred

Name

Icarlin II

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

Aliases

Additional names normalized into the restored final schema.

Baohuoside I3,5,7-Trihydroxy-4'-Methoxyl-8-Prenylflavone-3-O-Rhamnopyranosidebaohuo side I淫羊藿Epimedium koreanumEpimedium sagittatumEpimedium Herb113558-15-94H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneBAOHUOSIDEICHEBI:82619CHEMBL560116Icarlin II13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

113558-15-9

Hit

C0136

Herb

HBIN007584HBIN017577HBIN029963

Npass

NPC179198NPC278419NPC4920

Tcmid

21382744633320

Tcmsp

MOL004398MOL004431

Sym Map

SMIT06325SMIT06355SMIT22510

Tcm Id

19614

Pub Chem

5488822

Tcmbank

TCMBANKIN016818TCMBANKIN033174TCMBANKIN044650TCMBANKIN055205TCMBANKIN060154

Etcm Ingredient

3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranosideBaohuoside Ibaohuo side Iicariside II

Itcmdb Generated

ITX-INGREDIENT-0A5E7C90C15EITX-INGREDIENT-112B4AA7DFCBITX-INGREDIENT-2584ADCF7DCCITX-INGREDIENT-2DA559B95BF0ITX-INGREDIENT-44CB6308F615ITX-INGREDIENT-4ADFD189066FITX-INGREDIENT-4F76BCFD42ACITX-INGREDIENT-72CD0F3AABD3ITX-INGREDIENT-DBB98146890AITX-INGREDIENT-EA758B1353A6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1

Mol Wt

514.5270000000003

Cas Id

113558-15-9

Smiles

C([H])([H])([H])\C(=C([H])\C([H])([H])c1c(OC(c(c([H])c([H])c2OC([H])([H])[H])c([H])c2[H])=C(O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C4=O)c4c(O[H])c([H])c1O[ H])\C([H])([H])[H]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)Oc1(OC([H])([H])[H])c([H])c([H])c(C2=C(O[C@]3([H])C([H])([H])[C@](C([H])([H])[H])([H])[C@@](O[H])([H])[C@](O[H])([H])[C@]3(O[H])[H])C(=O)c4c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H ])c([H])c4O[H])O2)c([H])c1[H]c1(OC([H])([H])[H])c([H])c([H])c(C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C(=O)c4c(c(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c(O[H]) c([H])c4O[H])O2)c([H])c1[H]c1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C(O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]3([H])O[H])C 4=O)c4c(O[H])c1[H]

37 Flag

C Count

2728

Mol Log P

2.594800000000002

N Count

O Count

109

P Count

S Count

Version

v1,v2v2

In Ch Ikey

NGMYNFJANBHLKA-LVKFHIPRSA-N

Ob Score

3.7013.7010248413.701025

Suppress

Tcm Name

巫山淫羊藿淫羊藿

Tcm Name2

Epimedium brevicornumEpimedium koreanumEpimedium sagittatumWU SHAN YIN YANG HUO

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/baohuo side I.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Baohuoside I.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium sagittatum/structure/icariside II.mol2/TCM_database/2003_3d_all/793.mol2

Reference

114, 540, 565, 635, 660, 5508

Num Hdonors

Tcm Name En

Epimedium HerbWushan Epimedium

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Num H Donors

Drug Likeness

0.31

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

Molecule Weight

514.57

Num H Acceptors

109

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)O

Herb Alias Names

Baohuoside I113558-15-9Icariside IIBAOHUOSIDEI5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneCHEBI:82619CHEMBL5601164H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-Icarlin II5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Molecular Weight

514.180

Molecular Volume

313340341

Molecular Weight

513514.52515517

Molecular Formula

C27H30O10

Molecular Formula

C27H30O10C27H32O10C28H32O9

Molecular Formula

C27H30O10

Num Rotatable Bonds

Molecular Polar Surface Area

146155

Fda Maximum Daily Dose (Fdamdd)

0.0180.0220.026

Quantitative Estimate Of Drug Likeness（Qed）

0.310