Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3087
- Core Entity Id
- 6620
- Source Entity Count
- 1
- Preferred Name
- Epimedin a
- Name En
- Pubchem Id
- 13916051
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4CC(C(C(C4O)O)O)CO)O)C5=CC=C(C=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)O)O
- Molecular Formula
- C39H50O19
- Molecular Weight
- 822.8100
- Inchikey
- SVXJDTNFJXKATR-BTXBWYRTSA-N
- Inchi
- InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16+,22-,24-,25+,26-,28+,29+,30-,31-,32-,36-,37+,38-,39+/m1/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(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
- Cas Id
- 110623-72-8
- Ob Score
- 5.0638
- Mol Logp
- -1.0803
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0870
- Polar Surface Area
- 304.0000
- Molecular Volume
- 536.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(4-Methoxyphenyl)-8-(3-Methylbut-2-Enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(4-Methoxyphenyl)-8-(3-Methylbut-2-Enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epimedin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epimedin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epimedin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epimedin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朝鲜淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Epimedium
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-methoxyphenyl)-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-methoxyphenyl)-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)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)c
Role
alias
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-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydr
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-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
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]ox
Role
alias
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-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tet
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetr
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}-4H-1-benzopyran-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mann
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6039
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402177
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS037514633
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514633
Role
alias
Source
HERB_v2
Preferred
No
Name
AN-33603
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-270521
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270521
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-3676
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-3676
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40704898
Role
alias
Source
TCMBank
Preferred
No
Name
EX-A6805
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A6805
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedin-A
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0257
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0257
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31555
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31555
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1654865
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1654865
Role
alias
Source
itcmdb_public
Preferred
No
Name
opyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
s9267
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9267
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(4-Methoxyphenyl)-8-(3-Methylbut-2-Enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran朝鲜淫羊藿CHAO XIAN YIN YANG HUOKorean Epimedium3-(((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-methoxyphenyl)-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)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)c3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydr3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-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,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]ox3-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tet3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetr5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}-4H-1-benzopyran-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannAC-6039AKOS025402177AKOS037514633AN-33603CCG-270521CS-3676DTXSID40704898EX-A6805Epimedin-AHY-N0257MS-31555SCHEMBL1654865opyranosides9267
Cross References
Trusted external identifiers retained for this final record.
Cas
110623-72-8
Herb
HBIN007060HBIN025373
Npass
NPC146374
Tcmid
6958
Tcmsp
MOL004405MOL008865
Sym Map
SMIT06331SMIT10079SMIT15265
Pub Chem
139160512472119453486399
Tcmbank
TCMBANKIN028149TCMBANKIN045677TCMBANKIN052831
Etcm Ingredient
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyranEpimedin A
Itcmdb Generated
ITX-INGREDIENT-03ADADA63A3DITX-INGREDIENT-2D7D718BE044ITX-INGREDIENT-F1258CBE8C2C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16+,22-,24-,25+,26-,28+,29+,30-,31-,32-,36-,37+,38-,39+/m1/s1InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,36+,37+,38-,39-/m0/s1
Mol Wt
822.8100000000007838.8090000000005
Cas Id
110623-72-8
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4CC(C(C(C4O)O)O)CO)O)C5=CC=C(C=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)O)Oc1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(O[
C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)C6=O)c6c([H])c1[H]
37 Flag
37
C Count
40
Mol Log P
-1.080299999999998-2.107899999999996
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SVXJDTNFJXKATR-BTXBWYRTSA-NULZLIYVOYYQJRO-CEWIFYNKSA-N
Ob Score
5.0638169725.0638175.0646.0566.0560855296.056086
Suppress
01
Tcm Name
朝鲜淫羊藿
Tcm Name2
CHAO XIAN YIN YANG HUO
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Epimedin A.mol2/TCM_database/2003_3d_all/2759.mol2
Reference
2,660, 1521, 5508
Num Hdonors
1011
Tcm Name En
Korean Epimedium
Num H Donors
11
Drug Likeness
0.0870.103
Num Hacceptors
1920
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(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)OC[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[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)OC)OC6C(C(C(C(O6)CO)O)O)O)O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
Molecular Weight
822.290
Molecular Volume
536
Molecular Weight
838.8
Molecule Formula
C39H50O20
Molecular Formula
C39H50O19
Molecular Formula
C39H50O19C39H50O20
Molecular Formula
C39H50O19C39H50O20
Num Rotatable Bonds
1112
Link Ingredient Id
10079.0
Num Rotatable Bonds
12
Molecular Polar Surface Area
304
Fda Maximum Daily Dose (Fdamdd)
0.0010.003
Quantitative Estimate Of Drug Likeness（Qed）
0.0900.103