IngredientID 12018

Icariin i

C27H30O11

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12018
Core Entity Id: 16525
Source Entity Count: 1
Preferred Name: Icariin i
Name En
Pubchem Id: 44259054
Smiles Canonical: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C
Molecular Formula: C27H30O11
Molecular Weight: 530.5260
Inchikey: IYCPMVXIUPYNHI-WPKKLUCLSA-N
Inchi: InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1
Isomeric Smiles: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Cas Id
Ob Score: 21.8790
Mol Logp: 1.5672
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 7
Drug Likeness: 0.2440
Polar Surface Area: 175.0000
Molecular Volume: 339.0000
Alogp: 2.0000

Names

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

Name

Icariin I

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Baohuoside-1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Baohuoside-1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Icariin I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Icariin I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Icariin I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Icariin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Icariin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Icariside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Icariside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Icariside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

baohuoside-1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

icariside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

icariside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-Dihydroxy-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)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Dihydroxy-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)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

56725-99-6

Role

alias

Source

itcmdb_public

Preferred

Name

56725-99-6

Role

alias

Source

HERB_v2

Preferred

Name

Anhydroicaritin-7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Anhydroicaritin-7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0072036

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 0072036

Role

alias

Source

HERB_v2

Preferred

Name

Baohuoside-1

Role

alias

Source

HERB_v2

Preferred

Name

Baohuoside-1

Role

alias

Source

itcmdb_public

Preferred

Name

ICARISID I

Role

alias

Source

itcmdb_public

Preferred

Name

ICARISID I

Role

alias

Source

HERB_v2

Preferred

Name

Icariside I

Role

alias

Source

HERB_v2

Preferred

Name

Icariside I

Role

alias

Source

itcmdb_public

Preferred

Name

icariin i

Role

alias

Source

TCMBank

Preferred

Name

icariside I

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Baohuoside-1Icariside I3,5-Dihydroxy-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)-4H-chromen-4-one3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one56725-99-6Anhydroicaritin-7-O-glucosideBRN 0072036ICARISID I

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017576HBIN029924HBIN029962

Npass

NPC131745NPC26782NPC31092

Tcmid

10953

Tcmsp

MOL004430MOL004528

Sym Map

SMIT06354SMIT06439

Tcm Id

16389201883477

Pub Chem

442590545745470

Tcmbank

TCMBANKIN023427TCMBANKIN025924TCMBANKIN058774

Etcm Ingredient

Icariin Iicariside I

Itcmdb Generated

ITX-INGREDIENT-A3E3E28BB932ITX-INGREDIENT-C9069B2C3DFEITX-INGREDIENT-CE19028B0E58ITX-INGREDIENT-F2C919125980

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1

Mol Wt

530.5260000000002

Smiles

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)CCC1C(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[H])C(=O)c3c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H]) c3O[H])O2)c([H])c1[H]

37 Flag

C Count

Mol Log P

1.5672

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IYCPMVXIUPYNHI-WPKKLUCLSA-N

Ob Score

21.87921.8791275441.58341.583400441.5834;21.879128

Suppress

Tcm Name

淫羊藿

Tcm Name2

Epimedium sagittatum

Mol2 Path

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

0.244

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

Molecule Weight

530.57676.73

Num H Acceptors

Canonical Smiles

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C

Herb Alias Names

Icariside I56725-99-6ICARISID I3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3,5-Dihydroxy-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)-4H-chromen-4-oneBRN 0072036Anhydroicaritin-7-O-glucosideIcarisideIIcariside-I

Molecular Weight

530.180676.240

Molecular Volume

339

Molecular Weight

514.5 g/mol530.5 g/mol531

Molecular Formula

C27H30O11C33H40O15

Molecular Formula

C27H30O10C27H30O11

Molecular Formula

C27H30O11

Num Rotatable Bonds

Molecular Polar Surface Area

175

Fda Maximum Daily Dose (Fdamdd)

0.0030.005

Quantitative Estimate Of Drug Likeness（Qed）

0.1400.244