ITCMDBv1
IngredientID 17166

Engelitin

C21H22O10

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 11Ingredient: 1Target: 5Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17166
Core Entity Id
22250
Source Entity Count
1
Preferred Name
Engelitin
Name En
Pubchem Id
101937309
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Molecular Formula
C21H22O10
Molecular Weight
434.3970
Inchikey
VQUPQWGKORWZII-RPJYBVRZSA-N
Inchi
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Cas Id
Ob Score
2.6530
Mol Logp
0.3325
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.3960
Polar Surface Area
166.1400
Molecular Volume
318.9800
Alogp
0.8620

Names

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

Name
Engeletin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrokaempferol-3-O--alpha-L-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrokaempferol-3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrokaempferol-3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Engeletin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Engeletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Engeletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Engelitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Engelitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Engelitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoengelitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoengelitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoengelitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoengelitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
engeletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoengelitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
土伏苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
土茯苓; 丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING; DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glabrous Greenbrier; Clove Tree; Ciove
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Smilax glabra Roxb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-CHROMAN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-CHROMAN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
30987-58-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
30987-58-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
572-31-6
Role
alias
Source
HERB_v2
Preferred
No
Name
572-31-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763217
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763217
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517484
Role
alias
Source
SymMap_v2
Preferred
No
Name
DA-64535
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64535
Role
alias
Source
itcmdb_public
Preferred
No
Name
E80787
Role
alias
Source
HERB_v2
Preferred
No
Name
E80787
Role
alias
Source
itcmdb_public
Preferred
No
Name
Engeletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Engeletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Engelitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Engelitin
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8370
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8370
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoengeletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoengeletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63395471
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63395471
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

EngeletinDihydrokaempferol-3-O--alpha-L-rhamnopyranosideDihydrokaempferol-3-o-alpha-l-rhamnopyranosideIsoengelitin土伏苓土茯苓; 丁香TU FU LING; DING XIANGGlabrous Greenbrier; Clove Tree; CioveSmilax glabra Roxb(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one(2R,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-CHROMAN-4-ONE(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one(2R,3S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-30987-58-74H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-572-31-6AKOS040763217CHEMBL517484DA-64535E80787FS-8370IsoengeletinQ633954712.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
30987-58-7527-31-6572-31-6
Herb
HBIN023916HBIN025087HBIN025090HBIN030707HBIN030708
Npass
NPC142591NPC177941
Tcmid
1140824489299965658
Tcmsp
MOL004567MOL004568MOL004572
Sym Map
SMIT00562SMIT00563SMIT06462SMIT15078SMIT18628
Pub Chem
101937309122173240123094706453452
Tcmbank
TCMBANKIN044784TCMBANKIN054469TCMBANKIN060238
Etcm Ingredient
Dihydrokaempferol-3-O--alpha-L-rhamnopyranosideisoengelitin
Itcmdb Generated
ITX-INGREDIENT-011A4EB9BE66ITX-INGREDIENT-63704B90C0C4ITX-INGREDIENT-932D9A782436ITX-INGREDIENT-E5385AB8FE23ITX-INGREDIENT-F5B1AFC47377

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87323
Jx
1.64866
Jy
1.75459
Bic
0.72294
Cic
1.08096
Phi
5.91937
Sic
0.7818
Log D
0.738
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
0.862
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.1199
In Ch I
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1
Mol Wt
434.3970000000001
Pmi X
561.575565.599
Energy
61.9264.86
Sc 3 C
14
Sc 3 P
70
Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C4=O)c4c(O[H])c1[H]c1([H])c(O[H])c([H])c([H])c([C@@]2([H])Oc(c([H])c(O[H])c([H])c3O[H])c3C(=O)[C@]2([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])c1[H]
Zagreb
170
37 Flag
37
Chi 3 C
2.70183
Chi 3 P
12.3033
Chi V 0
16.3218
Chi V 1
9.57961
Chi V 2
7.57031
C Count
21
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
0.3324999999999996
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
102.636
Chi 3 Ch
0
Dipole X
-0.737823.6222
Dipole Y
2.934324.71468
Dipole Z
-0.945280.97919
Iac Mean
1.5097
In Ch Ikey
VQUPQWGKORWZII-RPJYBVRZSA-NVQUPQWGKORWZII-WDPYGAQVSA-N
Is Chiral
0
Ob Score
2.6532.65324894434.6505394334.650539; 36.27020434.65136.2736.27020415
Suppress
0
Tcm Name
土伏苓土茯苓; 丁香
Chi V 3 C
1.07611
Chi V 3 P
5.41058
Es Sum D O
13.262
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
80.0143
Jurs Rasa
0.52640.53064
Jurs Rncg
0.10282
Jurs Rncs
4.362774.38481
Jurs Rpcg
0.13179
Jurs Rpcs
0.79577
Jurs Rpsa
0.469350.47359
Jurs Sasa
590.04590.795
Jurs Tasa
310.603313.501
Jurs Tpsa
277.294279.437
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.478113.664
Shadow Xz
48.434348.4974
Shadow Yz
46.254146.5662
Shadow Nu
3.013853.02482
Tcm Name2
TU FU LING; DING XIANG
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/土伏苓/structure/engeletin.mol2/TCM_database/2003_3d_all/4410.mol2
Reference
6, 568, 1521714
Chi V 3 Ch
0
Dipole Mag
4.756484.87149
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
59.767
Es Sum Ss O
17.029
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9622
Kappa 2 Am
8.35528
Kappa 3 Am
4.00865
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.9
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.734
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.708
Es Sum S Ch3
1.468
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.32-381.361
Jurs Dpsa 3
120.229120.546
Jurs Fnsa 1
0.818480.82316
Jurs Fnsa 2
-3.08527-3.10291
Jurs Fnsa 3
-0.18234-0.18374
Jurs Fpsa 1
0.176830.18151
Jurs Fpsa 2
0.267720.2748
Jurs Fpsa 3
0.020560.02117
Jurs Pnsa 1
483.558485.701
Jurs Pnsa 2
-1822.76-1830.84
Jurs Pnsa 3
-107.722-108.413
Jurs Ppsa 1
104.339107.238
Jurs Ppsa 3
12.132812.5072
Jurs Wnsa 1
285.684286.583
Jurs Wnsa 2
-1076.88-1080.27
Jurs Wnsa 3
-63.6416-63.9681
Jurs Wpsa 1
61.564363.3555
Jurs Wpsa 3
7.158827.3892
Num Pi Bonds
0
Tcm Name En
Glabrous Greenbrier; Clove Tree; CioveSmilax glabra Roxb
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
168.984
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.488
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.863
Admet Ext Ppb
-15.7805
Drug Likeness
0.396
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.784193.79072
Shadow Xyfrac
0.546090.5478
Shadow Xzfrac
0.661860.6624
Shadow Yzfrac
0.670850.67885
Strain Energy
42.643.34
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.121
Molecular Sasa
592.271
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.860614.8719
Shadow Ylength
13.951713.9832
Shadow Zlength
4.916614.93075
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Molecular Savol
522.608
Molecule Weight
434.43
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.77818
Admet Solubility
-3.421
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Herb Alias Names
Engeletin572-31-6Engelitin(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one(2R,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-CHROMAN-4-ONE
Minimized Energy
19.3221.52
Molecular Weight
434.120
Molecular Volume
318.98323.44
Molecular Weight
434.39 g/mol434.393
Molecule Formula
C21H22O10
Num Macro Chains
0
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.313
Admet Ext Hepatotoxic
-2.9114
Admet Unknown Alog P98
0
Molecular Surface Area
395.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.463
Admet Ext Ppb Applicability#Md
13.5687
Fda Maximum Daily Dose (Fdamdd)
0.0070.011
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5293
Admet Ext Ppb Applicability#Mdpvalue
0.000667
Molecular Fractional Polar Surface Area
0.419
Admet Ext Hepatotoxic Applicability#Md
11.6325
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000686
Quantitative Estimate Of Drug Likeness（Qed）
0.396