ITCMDBv1
IngredientID 19227

Fustin

C15H12O6

Back to Browse

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
Herb: 12Ingredient: 1Target: 20Links: 36
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19227
Core Entity Id
24550
Source Entity Count
1
Preferred Name
Fustin
Name En
Pubchem Id
12310641
Smiles Canonical
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Molecular Formula
C15H12O6
Molecular Weight
288.2550
Inchikey
FNUPUYFWZXZMIE-CABCVRRESA-N
Inchi
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H
Isomeric Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Cas Id
Ob Score
50.9060
Mol Logp
1.4807
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5920
Polar Surface Area
107.2200
Molecular Volume
211.6300
Alogp
1.7210

Names

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

Name
(?)Dihydrofisetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)Dihydrofisetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)Dihydrofisetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)dihydrofisetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)dihydrofisetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)Dihydrofisetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavanone, 3,3',4',7-Tetrahydroxy- (Van) (8Ci)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavanone,3,3',4',7-tetrahydroxy-(van) (8ci)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavanone,3,3',4',7-tetrahydroxy-(van) (8ci)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fustin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fustin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fustin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fustin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fustin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
崩斧木;林背子;杞子;悬铃木;野漆树叶;荠菜;黄练芽;椴树;盐肤木属;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄练芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LIAN YA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Schinopsis sp;LIN BEI ZI;QI ZI;Platanus sp;YE QI SHU YE;JI CAI;HUANG LIAN YA;Tilia sp. (Tiliaceae).;Rhus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Pistache
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Field Lacquertree;True Lacquer Seed;Woods Lcaquertree Leaf;Shepherdspurse ;Chinese Pistache
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shepherdspurse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Fustin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Dihydrofisetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Dihydrofisetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Fustin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-trans-fustin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-trans-fustin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxychroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
17654-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
17654-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydrofisetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydrofisetin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydrofisetin
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
20725-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20725-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20725-03-5
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',7-tetrahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',7-tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,3',4'-Tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,3',4'-Tetrahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4382-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4382-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, (2S,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, (2S,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
7714J6FP0C
Role
alias
Source
HERB_v2
Preferred
No
Name
7714J6FP0C
Role
alias
Source
itcmdb_public
Preferred
No
Name
C01378
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL508731
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508731
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 243-989-6
Role
alias
Source
TCMBank
Preferred
No
Name
FNUPUYFWZXZMIE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FNUPUYFWZXZMIE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavanone, 3,3',4',7-tetrahydroxy- (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Flavanone, 3,3',4',7-tetrahydroxy-, (S,S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone, 3,3',4',7-tetrahydroxy-, (S,S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fustin (2R,3R)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Fustin (2R,3R)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fustin (2S,3S)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fustin (2S,3S)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 59264
Role
alias
Source
TCMBank
Preferred
No
Name
NSC59264
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC59264
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL555237
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL555237
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4994C1X19A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4994C1X19A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7714J6FP0C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7714J6FP0C
Role
alias
Source
HERB_v2
Preferred
No
Name
fustin
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(?)Dihydrofisetin(+)Dihydrofisetin(-)DihydrofisetinFlavanone, 3,3',4',7-Tetrahydroxy- (Van) (8Ci)Flavanone,3,3',4',7-tetrahydroxy-(van) (8ci)崩斧木;林背子;杞子;悬铃木;野漆树叶;荠菜;黄练芽;椴树;盐肤木属;荠菜黄练芽HUANG LIAN YAJI CAISchinopsis sp;LIN BEI ZI;QI ZI;Platanus sp;YE QI SHU YE;JI CAI;HUANG LIAN YA;Tilia sp. (Tiliaceae).;Rhus spChinese PistacheField Lacquertree;True Lacquer Seed;Woods Lcaquertree Leaf;Shepherdspurse ;Chinese PistacheShepherdspurse(+)-Fustin(-)-Dihydrofisetin(-)-Fustin(-)-trans-fustin(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromanone(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-one(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromanone(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxychroman-4-one17654-28-32,3-Dihydrofisetin2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one20725-03-53,3',4',7-tetrahydroxyflavanone3,7,3',4'-Tetrahydroxyflavanone4382-36-94H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, (2S,3S)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans- (9CI)7714J6FP0CC01378CHEMBL508731EINECS 243-989-6FNUPUYFWZXZMIE-UHFFFAOYSA-NFlavanone, 3,3',4',7-tetrahydroxy-, (S,S)-Fustin (2R,3R)-form [MI]Fustin (2S,3S)-form [MI]NSC 59264NSC59264SCHEMBL555237TetrahydroxyflavanoneUNII-4994C1X19AUNII-7714J6FP0Ctrans-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4-benzopyrone

Cross References

Trusted external identifiers retained for this final record.

Cas
20725-03-5
Herb
HBIN023881HBIN023882HBIN026528HBIN026940HBIN026941
Npass
NPC172763NPC246328NPC27532
Tcmid
2592430989309903290656125613
Tcmsp
MOL013296MOL013300
Sym Map
SMIT13966SMIT13970SMIT15069SMIT15070SMIT19949
Tcm Id
22411
Pub Chem
12310641246330439493531743572282
Tcmbank
TCMBANKIN026220TCMBANKIN041843TCMBANKIN054382TCMBANKIN058153
Etcm Ingredient
(+)DihydrofisetinFustin
Itcmdb Generated
ITX-INGREDIENT-21ADC64B64CFITX-INGREDIENT-30D68E7A0C09ITX-INGREDIENT-A8E419E220F3ITX-INGREDIENT-A9BEACB94675ITX-INGREDIENT-D6BA24183BC4ITX-INGREDIENT-EB953E5DB472

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.59446
Jx
1.97217
Jy
2.06905
Bic
0.73253
Cic
0.79785
Phi
3.32264
Sic
0.81835
Log D
1.704
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
1.721
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.48764
In Ch I
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20HInChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m1/s1InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m0/s1
Mol Wt
288.255
Pmi X
130.924131.029
Energy
38.338.33
Sc 3 C
9
Sc 3 P
46
Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])C3=O)c3c([H])c1[H]c1([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(O[H])C3=O)c3c([H])c([H])c1O[H]
Zagreb
114
Chi 3 C
1.75047
Chi 3 P
8.3026
Chi V 0
10.7242
Chi V 1
6.20972
Chi V 2
4.77615
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
1.480700000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
71.767
Chi 3 Ch
0
Dipole X
-0.40655-4.67272
Dipole Y
2.286235.15702
Dipole Z
-0.156550.1643
Iac Mean
1.49491
In Ch Ikey
FNUPUYFWZXZMIE-CABCVRRESA-NFNUPUYFWZXZMIE-GJZGRUSLSA-NFNUPUYFWZXZMIE-LSDHHAIUSA-NFNUPUYFWZXZMIE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.90650.9061203650.90612;53.83813453.83853.83813412
Suppress
0
Tcm Name
崩斧木;林背子;杞子;悬铃木;野漆树叶;荠菜;黄练芽;椴树;盐肤木属;荠菜黄练芽
Admet Bbb
-1.354
Chi V 3 C
0.63245
Chi V 3 P
3.36798
Es Sum D O
12.139
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
49.3323
Jurs Rasa
0.493480.49417
Jurs Rncg
0.16737
Jurs Rncs
5.595165.73862
Jurs Rpcg
0.22226
Jurs Rpcs
1.449461.50315
Jurs Rpsa
0.505820.50651
Jurs Sasa
449.299451.606
Jurs Tasa
221.721223.17
Jurs Tpsa
227.578228.436
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.316178.4592
Shadow Xz
41.536441.5705
Shadow Yz
26.710326.776
Shadow Nu
3.373553.38756
Tcm Name2
HUANG LIAN YAJI CAISchinopsis sp;LIN BEI ZI;QI ZI;Platanus sp;YE QI SHU YE;JI CAI;HUANG LIAN YA;Tilia sp. (Tiliaceae).;Rhus sp
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2332.mol2/TCM_database/2003_3d_all/2333.mol2/TCM_database/2007_3d_all/05614.mol2
Reference
66, 658, 6, 658,
Chi V 3 Ch
0
Dipole Mag
5.175385.20462
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
38.347
Es Sum Ss O
5.552
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.3513
Num Hdonors
4
Num Chains
6
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
7.879
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.085
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.534
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
-326.121-329.394
Jurs Dpsa 3
91.295291.5088
Jurs Fnsa 1
0.862920.86469
Jurs Fnsa 2
-1.9683-1.97233
Jurs Fnsa 3
-0.18711-0.18764
Jurs Fpsa 1
0.13530.13707
Jurs Fpsa 2
0.11960.12116
Jurs Fpsa 3
0.015520.01556
Jurs Pnsa 1
387.71390.5
Jurs Pnsa 2
-884.352-890.714
Jurs Pnsa 3
-84.3031-84.496
Jurs Ppsa 1
61.106161.5892
Jurs Ppsa 3
6.992137.01277
Jurs Wnsa 1
174.198176.352
Jurs Wnsa 2
-397.339-402.252
Jurs Wnsa 3
-37.8773-38.1589
Jurs Wpsa 1
27.595927.672
Jurs Wpsa 3
3.141563.16701
Num Pi Bonds
0
Tcm Name En
Chinese PistacheField Lacquertree;True Lacquer Seed;Woods Lcaquertree Leaf;Shepherdspurse ;Chinese PistacheShepherdspurse
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.469
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
1.721
Admet Ext Ppb
-9.24912
Drug Likeness
0.592
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.340643.345
Shadow Xyfrac
0.643470.6438
Shadow Xzfrac
0.744650.74534
Shadow Yzfrac
0.740740.74391
Strain Energy
3434.42
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
288.063
Molecular Sasa
442.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.71713.7462
Shadow Ylength
8.868318.87009
Shadow Zlength
4.057824.06603
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)OC1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)OC1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)OC1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Molecular Savol
395.332
Molecule Weight
288.27
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.77443
Admet Solubility
-2.454
Canonical Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Herb Alias Names
TetrahydroxyflavanoneNSC592642-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one3,3',4',7-tetrahydroxyflavanoneNSC-592644H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-SCHEMBL555237CHEMBL508731FNUPUYFWZXZMIE-UHFFFAOYSA-N
Minimized Energy
3.914.3
Molecular Weight
288.060
Molecular Volume
211.63215.06
Molecular Weight
288.25 g/mol288.252
Molecule Formula
C15H12O6
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.957
Admet Ext Hepatotoxic
-2.09998
Admet Unknown Alog P98
0
Molecular Surface Area
261.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
11.5278
Fda Maximum Daily Dose (Fdamdd)
0.320
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8834
Admet Ext Ppb Applicability#Mdpvalue
0.237095
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
9.63623
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000401
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.183789
Quantitative Estimate Of Drug Likeness（Qed）
0.593