ITCMDBv1
IngredientID 42825

9-hydroxy-6-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one

C16H10O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42825
Core Entity Id
85836
Source Entity Count
1
Preferred Name
9-hydroxy-6-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Name En
Pubchem Id
44258472
Smiles Canonical
O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3
Molecular Formula
C16H10O6
Molecular Weight
298.2470
Inchikey
RNBICTMAHCPSHX-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)11-5-10(18)14-12(22-11)6-13-16(15(14)19)21-7-20-13/h1-6,17,19H,7H2
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.4200
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
85.2200
Molecular Volume
207.1700
Alogp
2.4200

Names

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

Name
9-hydroxy-6-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-hydroxy-6-(4-hydroxyphenyl)-8h-[1,3]dioxolo[4,5-g]chromen-8-one
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN009346
Etcm Ingredient
9-hydroxy-6-(4-hydroxyphenyl)-8h-[1,3]dioxolo[4,5-g]chromen-8-one
Itcmdb Generated
ITX-INGREDIENT-E98407045E9EITX-INGREDIENT-ECB8330ECF4B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82306
Jx
1.72983
Jy
1.82813
Bic
0.75788
Cic
0.63636
Phi
2.93037
Sic
0.85729
Log D
1.994
Sc 0
22
Sc 1
25
Sc 2
37
Alog P
2.42
Chi 0
15.2672
Chi 1
10.631
Chi 2
10.0158
Pmi X
99.6794
Energy
47.34
Sc 3 C
9
Sc 3 P
52
Smiles
c12c(OC([H])([H])O1)c(O[H])c3c(OC(c4c([H])c([H])c(O[H])c([H])c4[H])=C([H])C3=O)c2[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.63068
Chi 3 P
8.81444
Chi V 0
11.1986
Chi V 1
6.52125
Chi V 2
4.85387
C Count
16
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.81065
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
76.201
Chi 3 Ch
0
Dipole X
4.38593
Dipole Y
-6.82985
Dipole Z
-0.00094
Iac Mean
1.47721
Is Chiral
0
Tcm Name
射干
Admet Bbb
-0.762
Chi V 3 C
0.563
Chi V 3 P
3.48227
Es Sum D O
12.294
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.60101
Jurs Rncg
0.17128
Jurs Rncs
9.06601
Jurs Rpcg
0.17604
Jurs Rpcs
1.40313
Jurs Rpsa
0.39898
Jurs Sasa
454.913
Jurs Tasa
273.408
Jurs Tpsa
181.506
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
80.5318
Shadow Xz
43.9216
Shadow Yz
22.0163
Shadow Nu
4.56856
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/9-hydroxy-6-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one.mol2
Chi V 3 Ch
0
Dipole Mag
8.11684
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
19.467
Es Sum Ss O
16.048
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3224
Kappa 2 Am
4.83906
Kappa 3 Am
2.10409
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.204
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.288
Es Sum Dss C
-0.06
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
-134.166
Jurs Dpsa 3
79.4117
Jurs Fnsa 1
0.64746
Jurs Fnsa 2
-1.36434
Jurs Fnsa 3
-0.14203
Jurs Fpsa 1
0.35253
Jurs Fpsa 2
0.38727
Jurs Fpsa 3
0.03253
Jurs Pnsa 1
294.54
Jurs Pnsa 2
-620.653
Jurs Pnsa 3
-64.6107
Jurs Ppsa 1
160.373
Jurs Ppsa 3
14.8011
Jurs Wnsa 1
133.99
Jurs Wnsa 2
-282.343
Jurs Wnsa 3
-29.3923
Jurs Wpsa 1
72.956
Jurs Wpsa 3
6.7332
Num Pi Bonds
0
Tcm Name En
Belamcanda chinensis (L.) DC.
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.016
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.42
Admet Ext Ppb
1.53294
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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 Fragments
1
Num Hydrogens
10
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.88098
Shadow Xyfrac
0.62484
Shadow Xzfrac
0.83119
Shadow Yzfrac
0.78042
Strain Energy
38.38
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
298.048
Molecular Sasa
457.26
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5373
Shadow Ylength
8.295
Shadow Zlength
3.40092
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
409.999
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.73743
Admet Solubility
-3.706
Minimized Energy
8.96
Molecular Weight
298.050
Molecular Volume
207.17
Molecular Weight
298.247
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.117
Admet Ext Hepatotoxic
2.95841
Admet Unknown Alog P98
0
Molecular Surface Area
260.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
10.8871
Fda Maximum Daily Dose (Fdamdd)
0.075
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.70512
Admet Ext Ppb Applicability#Mdpvalue
0.545803
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
9.37189
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.175836
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.282514
Quantitative Estimate Of Drug Likeness（Qed）
0.718