Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18274
- Core Entity Id
- 23489
- Source Entity Count
- 1
- Preferred Name
- Epimedokoreanoside i
- Name En
- Pubchem Id
- 87759921
- 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)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)OC(=O)C
- Molecular Formula
- C43H54O22
- Molecular Weight
- 922.8830
- Inchikey
- KNAXSPPRLXJPMK-WAFDLGGUSA-N
- Inchi
- InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17-,25+,26+,28+,29+,31-,32-,33+,34+,35+,36-,40-,41+,42-,43-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9663
- Num H Donors
- 9
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epimedokoreanoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epimedokoreanoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epimedokoreanoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedokoreanoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epimedokoreanoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-((5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-3-yl)oxy)-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-((5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-3-yl)oxy)-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((3S,4S,6S)-6-((2S,3S,5S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
130756-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
130756-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347726
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347726
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4985598
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4985598
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-((5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-3-yl)oxy)-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid((3S,4S,6S)-6-((2S,3S,5S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate130756-11-5DTXSID601347726SCHEMBL4985598[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate[(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025380
Npass
NPC300003
Tcmid
6961
Sym Map
SMIT23806
Pub Chem
87759921
Tcmbank
TCMBANKIN021754
Etcm Ingredient
Epimedokoreanoside I
Itcmdb Generated
ITX-INGREDIENT-7AA58C2C869EITX-INGREDIENT-FA6E753E4092
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17-,25+,26+,28+,29+,31-,32-,33+,34+,35+,36-,40-,41+,42-,43-/m0/s1
Mol Wt
922.8830000000004
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)OC6C(C(C(C(O6)COC(=O)C)O)O)O)OC(=O)C
Mol Log P
-0.9662999999999964
Version
v2
In Ch Ikey
KNAXSPPRLXJPMK-WAFDLGGUSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.069
Num Hacceptors
22
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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)OC(=O)C
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)OC6C(C(C(C(O6)COC(=O)C)O)O)O)OC(=O)C
Herb Alias Names
130756-11-5[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-((5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-3-yl)oxy)-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate((3S,4S,6S)-6-((2S,3S,5S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid[(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetateSCHEMBL4985598DTXSID601347726
Molecular Weight
922.310
Molecular Weight
922.9 g/mol
Molecular Formula
C43H54O22
Molecular Formula
C43H54O22
Molecular Formula
C43H54O22
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.069