Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 5Herb: 8Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29696
- Core Entity Id
- 36191
- Source Entity Count
- 1
- Preferred Name
- Phlorizin
- Name En
- Pubchem Id
- 6072
- Smiles Canonical
- C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
- Molecular Formula
- C21H24O10
- Molecular Weight
- 436.4130
- Inchikey
- IOUVKUPGCMBWBT-QNDFHXLGSA-N
- Inchi
- InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- 2.8840
- Mol Logp
- -0.2024
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2880
- Polar Surface Area
- 177.1400
- Molecular Volume
- 329.9600
- Alogp
- 0.8270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlorizin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phloridzin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phloridzin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phloridzin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phloridzin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phloridzin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phlorizin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phlorizin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlorizin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phloridzin;Phlorizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phlorizin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
日本马醉木;宽叶山月桂;杜鹃花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN MA ZUI MU;KUAN YE SHAN YUE GUI;Kalmia latifolia;Rhododendron sp;Malus sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pieris;Mountain Laurel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2-(.beta.-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
112318-65-7
Role
alias
Source
TCMBank
Preferred
No
Name
16055-86-0
Role
alias
Source
TCMBank
Preferred
No
Name
2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
4,6-dihydroxy-2-(beta-D-glucosido)-beta-(p-hydroxyphenyl)propiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
52276-56-9
Role
alias
Source
TCMBank
Preferred
No
Name
60-81-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
60-81-1
Role
alias
Source
HERB_v2
Preferred
No
Name
60-81-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19835
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-009884
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002674
Role
alias
Source
TCMBank
Preferred
No
Name
C01604
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8113
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006421
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-487-1
Role
alias
Source
TCMBank
Preferred
No
Name
Floridzin
Role
alias
Source
HERB_v2
Preferred
No
Name
Floridzin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Floridzin
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001365
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001771
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004339
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006907
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002174
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002141
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001771
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142423-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 2833
Role
alias
Source
TCMBank
Preferred
No
Name
Phloretin 2'-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloretin 2'-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloretin 2'-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Phloretin-2'-beta-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Phlorhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlorhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlorhizin
Role
alias
Source
TCMBank
Preferred
No
Name
Phloridzin
Role
alias
Source
TCMBank
Preferred
No
Name
Phloridzin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloridzin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloridzinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloridzinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloridzosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloridzosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloridzosid
Role
alias
Source
TCMBank
Preferred
No
Name
Phlorizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlorizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlorizoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlorizoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlorrhizen
Role
alias
Source
TCMBank
Preferred
No
Name
Phlorrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlorrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB005924
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066626.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000881
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300547
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000325
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000701
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001227
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001651
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000521
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001291
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03875408
Role
alias
Source
TCMBank
Preferred
No
Name
phloretin 2'-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
phlorizin
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-Dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-3-(4-Hydroxyphenyl)Propan-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[2,4-dihydroxy-6-[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015902989
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC03874671
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phloridzinphloridzin;Phlorizin日本马醉木;宽叶山月桂;杜鹃花RI BEN MA ZUI MU;KUAN YE SHAN YUE GUI;Kalmia latifolia;Rhododendron sp;Malus sp.Japanese Pieris;Mountain Laurel1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2-(.beta.-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone1-propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-112318-65-716055-86-02'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside4,6-dihydroxy-2-(beta-D-glucosido)-beta-(p-hydroxyphenyl)propiophenone52276-56-960-81-1AI3-19835AIDS-009884BSPBio_002674C01604CHEBI:8113DivK1c_006421EINECS 200-487-1FloridzinKBio1_001365KBio2_001771KBio2_004339KBio2_006907KBio3_002174KBioGR_002141KBioSS_001771NCGC00142423-01NSC 2833Phloretin 2'-glucosidePhloretin-2'-beta-glucosidePhlorhizinPhloridzinumPhloridzosidPhlorizosidePhlorrhizenPhlorrhizinSBB005924SDCCGMLS-0066626.P001SPBio_000881SPECTRUM300547SpecPlus_000325Spectrum2_000701Spectrum3_001227Spectrum4_001651Spectrum5_000521Spectrum_001291ZINC03875408phloretin 2'-O-glucoside1-[2,4-Dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-3-(4-Hydroxyphenyl)Propan-1-One1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one1-[2,4-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-(4-hydroxyphenyl)propan-1-oneAKOS015902989ZINC03874671
Cross References
Trusted external identifiers retained for this final record.
Cas
112318-65-760-81-1
Hit
C0303
Herb
HBIN039577HBIN039580HBIN000650
Npass
NPC259182NPC259184
Tcmid
1715633365
Tcmsp
MOL001623MOL008440
Sym Map
SMIT04008SMIT17191SMIT09732
Tcm Id
110401104123640
Pub Chem
60727059603
Tcmbank
TCMBANKIN051002TCMBANKIN058248TCMBANKIN017969
Etcm Ingredient
Phloridzinphlorizin1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Itcmdb Generated
ITX-INGREDIENT-11D5373C3005ITX-INGREDIENT-C533EEC6B91CITX-INGREDIENT-CC82A3AA6757ITX-INGREDIENT-D7BB35A1ABBBITX-INGREDIENT-27F7CAC3FC5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97791
Jx
1.73869
Jy
1.84397
Bic
0.74745
Cic
0.97627
Phi
7.48921
Sic
0.80293
Log D
0.25
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
0.827
Chi 0
22.7064
Chi 1
14.7056
Chi 2
13.549
In Ch I
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
436.4130000000001
Pmi X
604.272
Energy
44.13
Sc 3 C
12
Sc 3 P
61
Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)Oc1(O[H])c([H])c(O[H])c(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c1[H]
Zagreb
160
Chi 3 C
2.44134
Chi 3 P
11.3846
Chi V 0
16.3274
Chi V 1
9.55175
Chi V 2
7.24278
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
6.32088
Mol Log P
-0.2024
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.991
Chi 3 Ch
0
Dipole X
4.07368
Dipole Y
-2.84407
Dipole Z
-0.11753
Iac Mean
1.49959
In Ch Ikey
IOUVKUPGCMBWBT-QNDFHXLGSA-N
Is Chiral
0
Ob Score
2.8842.8843967662.884397
Suppress
0
Tcm Name
日本马醉木;宽叶山月桂;杜鹃花
Chi V 3 C
0.93504
Chi V 3 P
5.0136
Es Sum D O
12.794
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
3
Hbd Count
7
Iac Total
82.4777
Jurs Rasa
0.47925
Jurs Rncg
0.10279
Jurs Rncs
3.43643
Jurs Rpcg
0.14493
Jurs Rpcs
1.43524
Jurs Rpsa
0.52074
Jurs Sasa
601.222
Jurs Tasa
288.141
Jurs Tpsa
313.081
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
119.258
Shadow Xz
49.5601
Shadow Yz
43.7874
Shadow Nu
3.57387
Tcm Name2
RI BEN MA ZUI MU;KUAN YE SHAN YUE GUI;Kalmia latifolia;Rhododendron sp;Malus sp.
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6815.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.96965
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
68.611
Es Sum Ss O
10.73
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.4139
Kappa 2 Am
9.91572
Kappa 3 Am
5.33091
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.231
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.712
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.537
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-341.823
Jurs Dpsa 3
132.058
Jurs Fnsa 1
0.78427
Jurs Fnsa 2
-3.00254
Jurs Fnsa 3
-0.19854
Jurs Fpsa 1
0.21572
Jurs Fpsa 2
0.28594
Jurs Fpsa 3
0.02111
Jurs Pnsa 1
471.522
Jurs Pnsa 2
-1805.19
Jurs Pnsa 3
-119.363
Jurs Ppsa 1
129.7
Jurs Ppsa 3
12.6953
Jurs Wnsa 1
283.489
Jurs Wnsa 2
-1085.32
Jurs Wnsa 3
-71.7637
Jurs Wpsa 1
77.9782
Jurs Wpsa 3
7.63267
Num Pi Bonds
0
Tcm Name En
Japanese Pieris;Mountain Laurel
Admet Psa 2 D
180.869
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.43
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.857
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
0.827
Admet Ext Ppb
-17.6462
Drug Likeness
0.288
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
0
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
24
Num Ring Bonds
18
Organic Count
31
Rad Of Gyration
3.74694
Shadow Xyfrac
0.57257
Shadow Xzfrac
0.75383
Shadow Yzfrac
0.75133
Strain Energy
38.5
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
436.137
Molecular Sasa
623.993
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3284
Shadow Ylength
13.588
Shadow Zlength
4.28901
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Molecular Savol
549.115
Molecule Weight
436.45
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.41506
Admet Solubility
-2.755
Canonical Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Herb Alias Names
Phlorizin60-81-1PhlorhizinPhlorizosideFloridzinPhlorrhizinPhloretin 2'-glucosidePhloridzinumPhloridzosid
Minimized Energy
5.63
Molecular Weight
436.140
Molecular Volume
329.96
Molecular Weight
436.4 g/mol436.409
Num Macro Chains
0
Molecular Formula
C21H24O10
Molecular Formula
C21H24O10
Molecular Formula
C21H24O10
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.122
Admet Ext Hepatotoxic
-6.23192
Admet Unknown Alog P98
0
Molecular Surface Area
414.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
177.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.487
Admet Ext Ppb Applicability#Md
13.6156
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.0732
Admet Ext Ppb Applicability#Mdpvalue
0.000551
Molecular Fractional Polar Surface Area
0.427
Admet Ext Hepatotoxic Applicability#Md
11.9647
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000187
Quantitative Estimate Of Drug Likeness（Qed）
0.288