ITCMDBv1
IngredientID 22023

Ikarisoside c

C38H48O20

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22023
Core Entity Id
27664
Source Entity Count
1
Preferred Name
Ikarisoside c
Name En
Pubchem Id
13964057
Smiles Canonical
[C@]1(O[H])([H])[C@@](O[C@]2([H])[C@]([H])(O[H])[C@](O[H])([H])[C@@](C([H])([H])[H])([H])O[C@]2(OC(C(=O)c3c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]4([H])[C@@](O[H])([H])[C@](O[ H])([H])[C@@](O[H])([H])[C@](C([H])([H])O[H])([H])C4([H])[H])c([H])c3O[H])O5)=C5c(c([H])c6[H])c([H])c([H])c6O[H])[H])([H])O[C@@](O[H])([H])[C@](O[H])([H])[C@@]1(O[H])[H]
Molecular Formula
C38H48O20
Molecular Weight
824.7820
Inchikey
WCUYANMOZSMFCP-FGDCQGOKSA-N
Inchi
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14-,20+,21+,23-,24+,25+,27-,28-,29+,30+,31+,35+,36+,37-,38-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
Cas Id
Ob Score
4.9620
Mol Logp
-2.4109
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
11
Drug Likeness
0.0900
Polar Surface Area
315.0000
Molecular Volume
494.0000
Alogp
-1.0000

Names

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

Name
Ikarisoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ikarisoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ikarisoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ikarisoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ikarisoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium brevicornum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-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)oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736289
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736289
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197236
Role
alias
Source
HERB_v2
Preferred
No
Name
ikarisoside c
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
淫羊藿;万山淫羊藿;粗毛淫羊藿;川鄂淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN YANG HUO;WAN SHAN YIN YANG HUO;CU MAO YIN YANG HUO;CHUAN E YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shorthorned Epimedium;Wanshan Epimedium;Acuminatum Epimedium;Farges Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

淫羊藿Epimedium brevicornumEpimedium Herb3-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-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)oxychromen-4-one3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]oxychromen-4-oneAKOS040736289CHEBI:19723613.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal淫羊藿;万山淫羊藿;粗毛淫羊藿;川鄂淫羊藿YIN YANG HUO;WAN SHAN YIN YANG HUO;CU MAO YIN YANG HUO;CHUAN E YIN YANG HUOShorthorned Epimedium;Wanshan Epimedium;Acuminatum Epimedium;Farges Epimedium

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029990
Npass
NPC223410
Tcmid
27458
Tcmsp
MOL004434
Sym Map
SMIT06358
Pub Chem
1396405744258791
Tcmbank
TCMBANKIN043673TCMBANKIN052822
Etcm Ingredient
Ikarisoside C
Itcmdb Generated
ITX-INGREDIENT-C125EB1396E4ITX-INGREDIENT-4C664D32170E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14-,20+,21+,23-,24+,25+,27-,28-,29+,30+,31+,35+,36+,37-,38-/m0/s1
Mol Wt
824.7820000000006
Smiles
[C@]1(O[H])([H])[C@@](O[C@]2([H])[C@]([H])(O[H])[C@](O[H])([H])[C@@](C([H])([H])[H])([H])O[C@]2(OC(C(=O)c3c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]4([H])[C@@](O[H])([H])[C@](O[ H])([H])[C@@](O[H])([H])[C@](C([H])([H])O[H])([H])C4([H])[H])c([H])c3O[H])O5)=C5c(c([H])c6[H])c([H])c([H])c6O[H])[H])([H])O[C@@](O[H])([H])[C@](O[H])([H])[C@@]1(O[H])[H]
37 Flag
37
C Count
38
Mol Log P
-2.410899999999998
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WCUYANMOZSMFCP-FGDCQGOKSA-N
Ob Score
4.9624.9622314.962231257
Suppress
0
Tcm Name
淫羊藿
Tcm Name2
Epimedium brevicornum
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/ikarisoside C.mol2
Reference
465, 565, 567, 624
Num Hdonors
12
Tcm Name En
Epimedium Herb
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
12
Drug Likeness
0.09
Num Hacceptors
20
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)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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
Molecule Weight
822.89
Num H Acceptors
19
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)OC6C(C(C(C(O6)CO)O)O)O)O)O
Herb Alias Names
3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]oxychromen-4-one3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-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)oxychromen-4-oneCHEBI:197236AKOS0407362893-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Molecular Weight
824.270
Molecular Volume
494
Molecular Weight
809
Molecular Formula
C38H48O20
Molecular Formula
C38H48O19
Molecular Formula
C38H48O20
Num Rotatable Bonds
11
Num Rotatable Bonds
10
Molecular Polar Surface Area
315
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.090