IngredientID 10859

Anhydroicaritin

C21H20O6

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Trial: 1Experiment: 1Herb: 11Ingredient: 1Reference: 10Target: 12Links: 35

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10859
Core Entity Id: 15232
Source Entity Count: 1
Preferred Name: Anhydroicaritin
Name En
Pubchem Id: 14583584
Smiles Canonical: c1(OC([H])([H])[H])c([H])c([H])c(C2=C(O[C@@]3([H])O[C@](C([H])([H])[H])([H])[C@@](OC(C([H])([H])[H])=O)([H])[C@@]([H])(C([H])([H])O[C@]4([H])O[C@@](C([H])([H])OC(=O)C([H])([H])[H])([H])[C@](O[H])([H]) [C@@](O[H])([H])[C@]4(O[H])C([H])([H])[H])[C@@]3([H])O[H])C(=O)c5c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]6([H])O[C@@](C([H])([H])O[H])([H])[C@](O[H])([H])[C@@](O[H])([H])[C@]6 (O[H])[H])c([H])c5O[H])O2)c([H])c1[H]
Molecular Formula: C21H20O6
Molecular Weight: 368.3850
Inchikey: PPCHTBBOSVKORE-UHFFFAOYSA-N
Inchi: InChI=1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3
Isomeric Smiles: CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C
Cas Id: 118525-40-9
Ob Score: 45.4119
Mol Logp: 3.9834
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.7110
Polar Surface Area: 326.0000
Molecular Volume: 612.0000
Alogp: 0.0000

Names

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

Name

Anhydroicaritin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Anhydroicaritin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Anhydroicaritin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

anhydroicaritin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

anhydroicaritin

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 Herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

?-anhydroicaritin

Role

alias

Source

itcmdb_public

Preferred

Name

?-anhydroicaritin

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL497654

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL497654

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801316333

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801316333

Role

alias

Source

HERB_v2

Preferred

Name

I(2)-Anhydroicaritin

Role

alias

Source

itcmdb_public

Preferred

Name

I(2)-Anhydroicaritin

Role

alias

Source

HERB_v2

Preferred

Name

Icaritin

Role

alias

Source

HERB_v2

Preferred

Name

Icaritin

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4220888

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4220888

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Anhydroicaritin

Role

alias

Source

HERB_v2

Preferred

Name

beta-Anhydroicaritin

Role

alias

Source

itcmdb_public

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.

淫羊藿Epimedium koreanumEpimedium Herb3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-4-one3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one?-anhydroicaritinCHEMBL497654DTXSID801316333I(2)-AnhydroicaritinIcaritinSCHEMBL4220888beta-Anhydroicaritin13.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

118525-40-9

Hit

C0137

Herb

HBIN016163

Npass

NPC273538

Tcmid

127333248

Tcmsp

MOL004373MOL004393

Sym Map

SMIT06301

Tcm Id

10719

Pub Chem

14583584

Tcmbank

TCMBANKIN003992

Etcm Ingredient

anhydroicaritin

Itcmdb Generated

ITX-INGREDIENT-E7729B729FDFITX-INGREDIENT-F5C234C8D2C3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3

Mol Wt

368.385

Cas Id

118525-40-9

Smiles

c1(OC([H])([H])[H])c([H])c([H])c(C2=C(O[C@@]3([H])O[C@](C([H])([H])[H])([H])[C@@](OC(C([H])([H])[H])=O)([H])[C@@]([H])(C([H])([H])O[C@]4([H])O[C@@](C([H])([H])OC(=O)C([H])([H])[H])([H])[C@](O[H])([H]) [C@@](O[H])([H])[C@]4(O[H])C([H])([H])[H])[C@@]3([H])O[H])C(=O)c5c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]6([H])O[C@@](C([H])([H])O[H])([H])[C@](O[H])([H])[C@@](O[H])([H])[C@]6 (O[H])[H])c([H])c5O[H])O2)c([H])c1[H]

37 Flag

C Count

Mol Log P

3.983400000000003

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

PPCHTBBOSVKORE-UHFFFAOYSA-N

Ob Score

45.4119342145.412

Suppress

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/anhydroicaritin.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

0.711

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C

Molecule Weight

368.41

Num H Acceptors

Canonical Smiles

CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C

Herb Alias Names

Icaritinbeta-Anhydroicaritin3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-oneCHEMBL497654?-anhydroicaritin3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-4-oneI(2)-AnhydroicaritinSCHEMBL4220888DTXSID801316333

Molecular Weight

950.340

Molecular Volume

612

Molecular Weight

951

Molecular Formula

C45H58O22

Molecular Formula

C45H58O22

Molecular Formula

C21H20O6

Num Rotatable Bonds

Molecular Polar Surface Area

326

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.070