IngredientID 21963

Icariin

C33H40O15

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21963
Core Entity Id: 27598
Source Entity Count: 1
Preferred Name: Icariin
Name En
Pubchem Id: 5318997
Smiles Canonical: O1[C@@]([H])(Oc2c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H ])[H])O4)C5=O)c5c(O[H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Molecular Formula: C33H40O15
Molecular Weight: 676.6680
Inchikey: TZJALUIVHRYQQB-XLRXWWTNSA-N
Inchi: InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,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(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
Cas Id: 489-32-7
Ob Score: 41.5830
Mol Logp: 0.0679
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 9
Drug Likeness: 0.1400
Polar Surface Area: 234.0000
Molecular Volume: 390.0000
Alogp: 1.0000

Names

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

Name

Icariin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Icariin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Icariin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Icariin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Icariin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

淫羊藿

Role

TCM_name

Source

TCMBank

Preferred

Name

Epimedium brevicornum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Epimedium Herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-(4'-methoxyl phenyl)-3-rhamnosido-5-hydroxyl-7-glucosido-8-(3'-methyl-2-butylenyl)-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

3-((6-Deoxymannopyranosyl)oxy)-7-(glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

489-32-7

Role

alias

Source

itcmdb_public

Preferred

Name

489-32-7

Role

alias

Source

TCMBank

Preferred

Name

489-32-7

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-0999

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002599

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:78420

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:78420

Role

alias

Source

itcmdb_public

Preferred

Name

Epimedii herba icariin

Role

alias

Source

itcmdb_public

Preferred

Name

Epimedii herba icariin

Role

alias

Source

HERB_v2

Preferred

Name

ICA

Role

alias

Source

TCMBank

Preferred

Name

Icariine

Role

alias

Source

HERB_v2

Preferred

Name

Icariine

Role

alias

Source

itcmdb_public

Preferred

Name

Ieariline

Role

alias

Source

HERB_v2

Preferred

Name

Ieariline

Role

alias

Source

itcmdb_public

Preferred

Name

KBio3_002099

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002475

Role

alias

Source

TCMBank

Preferred

Name

MFCD00210516

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00210516

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000759413

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066754.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000466309

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001650

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1505257

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001695

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001130

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001975

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000933

Role

alias

Source

TCMBank

Preferred

Name

UNII-VNM47R2QSQ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-VNM47R2QSQ

Role

alias

Source

itcmdb_public

Preferred

Name

VNM47R2QSQ

Role

alias

Source

HERB_v2

Preferred

Name

VNM47R2QSQ

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC03960893

Role

alias

Source

TCMBank

Preferred

Name

icariin

Role

alias

Source

TCMBank

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

2''-hydroxy-beta-anhydroicaritin

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

淫羊藿Epimedium brevicornumEpimedium Herb2-(4'-methoxyl phenyl)-3-rhamnosido-5-hydroxyl-7-glucosido-8-(3'-methyl-2-butylenyl)-4-chromanone3-((6-Deoxymannopyranosyl)oxy)-7-(glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one489-32-74H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenoneBB_NC-0999BSPBio_002599CHEBI:78420Epimedii herba icariinICAIcariineIearilineKBio3_002099KBioGR_002475MFCD00210516MLS000759413SDCCGMLS-0066754.P001SMR000466309SPBio_001650SPECTRUM1505257Spectrum2_001695Spectrum3_001130Spectrum4_001975Spectrum5_000933UNII-VNM47R2QSQVNM47R2QSQZINC0396089313.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal2''-hydroxy-beta-anhydroicaritin

Cross References

Trusted external identifiers retained for this final record.

Cas

489-32-7

Hit

C0135

Herb

HBIN029922

Npass

NPC5319

Tcmid

23160

Tcmsp

MOL004425

Sym Map

SMIT06349SMIT19571

Tcm Id

13070130711313414276145761539015391153921539316458167721828218348183491835018351196702018320184201852018620187229833598

Pub Chem

5318997

Tcmbank

TCMBANKIN036846TCMBANKIN008417

Etcm Ingredient

Icariin2''-hydroxy-beta-anhydroicaritin

Itcmdb Generated

ITX-INGREDIENT-9FC6C1C5DFAEITX-INGREDIENT-6A78CBD4FA96ITX-INGREDIENT-C1FF9B9DDC7B

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

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

Mol Wt

676.6680000000003

Cas Id

489-32-7

Smiles

O1[C@@]([H])(Oc2c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H ])[H])O4)C5=O)c5c(O[H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]

37 Flag

C Count

Mol Log P

0.06790000000000018

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

TZJALUIVHRYQQB-XLRXWWTNSA-N

Ob Score

41.58341.583441.5834004

Suppress

Tcm Name

淫羊藿

Tcm Name2

Epimedium brevicornum

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/Icariin.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

0.14

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(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O

Molecule Weight

676.73

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O

Herb Alias Names

489-32-7IearilineCHEBI:78420UNII-VNM47R2QSQVNM47R2QSQ5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneIcariineEpimedii herba icariinMFCD00210516

Molecular Weight

676.240

Molecular Volume

390

Molecular Weight

677

Molecular Formula

C33H40O15

Molecular Formula

C33H40O15

Molecular Formula

C33H40O15

Num Rotatable Bonds

Link Ingredient Id

6349.0

Num Rotatable Bonds

Molecular Polar Surface Area

234

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.140