IngredientID 2401

2''-o-rhamnosyl icariside ii

C33H40O14

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2401
Core Entity Id: 5856
Source Entity Count: 1
Preferred Name: 2''-o-rhamnosyl icariside ii
Name En
Pubchem Id: 123134743
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O
Molecular Formula: C33H40O14
Molecular Weight: 660.6690
Inchikey: TVBJKPLTBPGHDJ-XUELZEHQSA-N
Inchi: InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.4466
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 8
Drug Likeness: 0.1700
Polar Surface Area: 166.0000
Molecular Volume: 318.0000
Alogp: 2.0000

Names

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

Name

2''-o-rhamnosyl icariside ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2''-o-rhamnosyl icariside ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2''-o-rhamnosyl icariside ii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-O-rhamnosyl icariside II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anhydroicaritin-3-O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-rhamnopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anhydroicaritin-3-o-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-rhamnopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Anhydroicaritin-3-o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

anhydroicaritin-3-o-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-rhamnopyranoside

Role

preferred

Source

TCMBank

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

135293-13-9

Role

alias

Source

itcmdb_public

Preferred

Name

135293-13-9

Role

alias

Source

HERB_v2

Preferred

Name

2''-O-Rhamnosylicariside II

Role

alias

Source

HERB_v2

Preferred

Name

2''-O-Rhamnosylicariside II

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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

3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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

AKOS037514526

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037514526

Role

alias

Source

itcmdb_public

Preferred

Name

DA-49452

Role

alias

Source

HERB_v2

Preferred

Name

DA-49452

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2289

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2289

Role

alias

Source

HERB_v2

Preferred

Name

MS-31016

Role

alias

Source

HERB_v2

Preferred

Name

MS-31016

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.

2-O-rhamnosyl icariside IIAnhydroicaritin-3-O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-rhamnopyranosideAnhydroicaritin-3-o-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-rhamnopyranosideAnhydroicaritin-3-o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranoside淫羊藿Epimedium koreanumEpimedium Herb135293-13-92''-O-Rhamnosylicariside II3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneAKOS037514526DA-49452HY-N2289MS-3101613.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.

Herb

HBIN006265HBIN016164HBIN016165

Tcmid

12741872630607

Pub Chem

1231347435318987

Tcmbank

TCMBANKIN016606TCMBANKIN018542TCMBANKIN033697TCMBANKIN038948TCMBANKIN047417

Etcm Ingredient

2''-O-Rhamnosylicariside II2'-O-rhamnosylicariside II2-O-Rhamnosyli cariside II2-O-rhamnosyl icariside IIAnhydroicaritin-3-O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-rhamnopyranosideAnhydroicaritin-3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranoside

Itcmdb Generated

ITX-INGREDIENT-069CD6E31EA1ITX-INGREDIENT-4976D1701F26ITX-INGREDIENT-57D14621DE66ITX-INGREDIENT-655945D1F1B4ITX-INGREDIENT-66BFCAA8DBB1ITX-INGREDIENT-71114F5D18F5ITX-INGREDIENT-89709B8CB083ITX-INGREDIENT-9E92192D48F7ITX-INGREDIENT-E60CC31DC118

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1

Mol Wt

660.6690000000007

Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)Oc1(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([C@@]([H])(O[C@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C4=O)c4c(O[H])c([H] )c1O[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@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[C@@] 4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])C5=O)c5c(O[H])c1[H]c1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([H])(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H]) [C@]3([H])O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])C5=O)c5c(O[H])c1[H]

37 Flag

C Count

2633

Mol Log P

1.446600000000001

N Count

O Count

1014

P Count

S Count

In Ch Ikey

TVBJKPLTBPGHDJ-ZJTKNEERSA-N

Tcm Name

淫羊藿

Tcm Name2

Epimedium brevicornumEpimedium koreanum

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/2-O-rhamnosyl icariside II.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/2'-O-rhamnosylicariside II.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/2-O-Rhamnosyli cariside II.mol2/TCM_database/2003_3d_all/485.mol2/TCM_database/2007_3d_all/18741.mol2

Reference

574660

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

0.17

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)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O

Num H Acceptors

1014

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O

Herb Alias Names

2''-O-Rhamnosylicariside II135293-13-92/'-O-RHAMNOSYLICARISIDE II3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one2'-O-RHAMNOSYLICARISIDE IIHY-N2289AKOS037514526DA-49452MS-31016

Molecular Weight

660.240662.260

Molecular Volume

318423435

Molecular Weight

500660.7 g/mol661663

Molecular Formula

C33H40O14C33H42O14

Molecular Formula

C26H28O10C33H40O14C33H42O14

Molecular Formula

C33H40O14

Num Rotatable Bonds

Molecular Polar Surface Area

166214

Fda Maximum Daily Dose (Fdamdd)

0.0020.0040.0100.011

Quantitative Estimate Of Drug Likeness（Qed）

0.1700.197