Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23866
- Core Entity Id
- 29712
- Source Entity Count
- 1
- Preferred Name
- Korepimedoside b
- Name En
- Pubchem Id
- 5318837
- 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)OC(=O)C)OC(=O)C
- Molecular Formula
- C45H56O23
- Molecular Weight
- 964.9200
- Inchikey
- AHIXHBMUHIBLGS-ODUQWYRWSA-N
- Inchi
- InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/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)OC(=O)C)OC(=O)C
- Cas Id
- 55395-09-0
- Ob Score
- 3.0168
- Mol Logp
- -0.3955
- Num H Donors
- 8
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0550
- Polar Surface Area
- 322.0000
- Molecular Volume
- 624.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Korepimedoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Korepimedoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Korepimedoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Korepimedoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
korepimedoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3S,4S,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((3S,4S,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
174286-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
174286-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((4-O-acetyl-6-deoxy-3-O-(2,6-di-O-acetyl-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((4-O-acetyl-6-deoxy-3-O-(2,6-di-O-acetyl-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80169806
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80169806
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedin K
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epimedin K
Role
alias
Source
HERB_v2
Preferred
No
Name
Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-(2''',6'''-diacetylglucosyl-(1-
Role
alias
Source
HERB_v2
Preferred
No
Name
Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-[2''',6'''-diacetylglucosyl-(1-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
korepimedoside b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((3S,4S,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl)methyl acetate174286-13-64H-1-Benzopyran-4-one, 3-((4-O-acetyl-6-deoxy-3-O-(2,6-di-O-acetyl-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-DTXSID80169806Epimedin KKorepimedoside B8-Prenylkaempferol 4'-methyl ether 3-(2''',6'''-diacetylglucosyl-(1-Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-[2''',6'''-diacetylglucosyl-(1-[(2R,3S,4S,5R,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
55395-09-0
Herb
HBIN032258
Npass
NPC164177
Tcmid
1226925793
Tcmsp
MOL004439
Sym Map
SMIT06363
Tcm Id
4591
Pub Chem
5318837
Tcmbank
TCMBANKIN037020
Etcm Ingredient
Korepimedoside B
Itcmdb Generated
ITX-INGREDIENT-E1B53FF16E60
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1
Mol Wt
964.9200000000003
Cas Id
55395-09-0
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)OC(=O)C)OC(=O)C
37 Flag
37
C Count
46
Mol Log P
-0.3954999999999962
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AHIXHBMUHIBLGS-ODUQWYRWSA-N
Ob Score
3.016813.0168102853.017
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/korepimedoside B.mol2
Num Hdonors
8
Num H Donors
8
Drug Likeness
0.055
Num Hacceptors
23
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)OC(=O)C)OC(=O)C
Molecule Weight
965.01
Num H Acceptors
22
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)OC(=O)C)OC(=O)C
Herb Alias Names
Epimedin K174286-13-6[(2R,3S,4S,5R,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetateDTXSID801698064H-1-Benzopyran-4-one, 3-((4-O-acetyl-6-deoxy-3-O-(2,6-di-O-acetyl-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-(2''',6'''-diacetylglucosyl-(1-Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-[2''',6'''-diacetylglucosyl-(1-((3S,4S,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl)methyl acetate[(3S,4S,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetate
Molecular Weight
964.320
Molecular Volume
624
Molecular Weight
964.9 g/mol
Molecular Formula
C45H56O23
Molecular Formula
C45H56O23
Molecular Formula
C45H56O23
Num Rotatable Bonds
15
Num Rotatable Bonds
18
Molecular Polar Surface Area
322
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.055