ITCMDBv1
IngredientID 18278

Epimedoside a

C32H38O15

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18278
Core Entity Id
23494
Source Entity Count
1
Preferred Name
Epimedoside a
Name En
Pubchem Id
44258788
Smiles Canonical
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)O)O)O)O
Molecular Formula
C32H38O15
Molecular Weight
662.6410
Inchikey
OGYXOOJUJQIDOX-FVCAYHPDSA-N
Inchi
InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31-,32+/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)O)O)O)O
Cas Id
39012-04-9
Ob Score
Mol Logp
-0.2351
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1410
Polar Surface Area
257.0000
Molecular Volume
439.0000
Alogp
2.0000

Names

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

Name
Epimedoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epimedoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epimedoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epimedoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
39012-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
39012-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-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-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-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-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961872
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961872
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00114777
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00114777
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90192286
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90192286
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epimedoside-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedoside-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2626
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2626
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

39012-04-94H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-5-hydroxy-2-(4-hydroxyphenyl)-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-methyloxan-2-yl]oxychromen-4-oneAKOS032961872DTXCID00114777DTXSID90192286Epimedoside-AHY-N2626

Cross References

Trusted external identifiers retained for this final record.

Cas
39012-04-9
Herb
HBIN025384
Npass
NPC118377
Tcmid
25794
Sym Map
SMIT23808
Tcm Id
4592
Pub Chem
442587885317093
Tcmbank
TCMBANKIN039570
Etcm Ingredient
Epimedoside A
Itcmdb Generated
ITX-INGREDIENT-E1125E8CF289ITX-INGREDIENT-FF1B53E6F958

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31-,32+/m0/s1
Mol Wt
662.6410000000004
Cas Id
39012-04-9
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)O)O)O)O
37 Flag
37
C Count
33
Mol Log P
-0.2351000000000001
N Count
0
O Count
15
P Count
0
S Count
0
Version
v2
In Ch Ikey
OGYXOOJUJQIDOX-FVCAYHPDSA-N
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium wushanese/structure/epimedoside A.mol2
Num Hdonors
9
Num H Donors
9
Drug Likeness
0.141
Num Hacceptors
15
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)O)O)O)O
Num H Acceptors
15
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)O)O)O)O
Herb Alias Names
39012-04-95-hydroxy-2-(4-hydroxyphenyl)-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-methyloxan-2-yl]oxychromen-4-oneDTXSID90192286Epimedoside-A4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-5-hydroxy-2-(4-hydroxyphenyl)-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-methyloxan-2-yl)oxychromen-4-oneDTXCID00114777HY-N2626AKOS032961872
Molecular Weight
662.220
Molecular Volume
439
Molecular Weight
662.64
Molecular Formula
C32H38O15
Molecular Formula
C32H38O15
Molecular Formula
C32H38O15
Num Rotatable Bonds
8
Num Rotatable Bonds
8
Molecular Polar Surface Area
257
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.141