ITCMDBv1
IngredientID 8361

7-hydroxy-1-methoxy-2,3-methylenedioxy xanthone

C15H10O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8361
Core Entity Id
12463
Source Entity Count
1
Preferred Name
7-hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Name En
Pubchem Id
5318271
Smiles Canonical
COc1c2c(cc3oc4ccc(O)cc4c(=O)c13)OCO2
Molecular Formula
C15H10O6
Molecular Weight
286.2390
Inchikey
QFXVMBHQFBMSEL-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O6/c1-18-15-12-10(5-11-14(15)20-6-19-11)21-9-3-2-7(16)4-8(9)13(12)17/h2-5,16H,6H2,1H3
Isomeric Smiles
COC1=C2C(=CC3=C1OCO3)OC4=C(C2=O)C=C(C=C4)O
Cas Id
Ob Score
Mol Logp
2.3891
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.6920
Polar Surface Area
74.2200
Molecular Volume
202.0200
Alogp
2.4740

Names

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

Name
7-Hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄花远志HUANG HUA YUAN ZHIYellowflower Milkwort

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013201
Npass
NPC127169
Tcmid
1042231223
Pub Chem
5318271
Tcmbank
TCMBANKIN054093TCMBANKIN061692
Etcm Ingredient
7-Hydroxy-1-methoxy-2,3-methylenedioxy xanthone
Itcmdb Generated
ITX-INGREDIENT-716ACE91C268ITX-INGREDIENT-8DA6034A3CA7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78494
Jx
1.88158
Jy
2.00398
Bic
0.76398
Cic
0.60737
Phi
2.67982
Sic
0.86171
Log D
2.381
Sc 0
21
Sc 1
24
Sc 2
36
Alog P
2.474
Chi 0
14.5601
Chi 1
10.1859
Chi 2
9.43704
In Ch I
InChI=1S/C15H10O6/c1-18-15-12-10(5-11-14(15)20-6-19-11)21-9-3-2-7(16)4-8(9)13(12)17/h2-5,16H,6H2,1H3
Mol Wt
286.2389999999999
Pmi X
97.733
Energy
48.94
Sc 3 C
9
Sc 3 P
53
Smiles
c1([H])c(O[H])c([H])c(C(=O)c(c(OC([H])([H])[H])c(OC([H])([H])O2)c2c3[H])c3O4)c4c1[H]
Zagreb
120
Chi 3 C
1.50048
Chi 3 P
8.58169
Chi V 0
11.005
Chi V 1
6.24933
Chi V 2
4.62838
Kappa 1
14.5833
Kappa 2
5.57098
Kappa 3
2.30687
Mol Log P
2.3891
Sc 3 Ch
0
Alog P Mr
70.74
Chi 3 Ch
0
Dipole X
-0.50999
Dipole Y
-6.07682
Dipole Z
-0.00005
Iac Mean
1.49186
In Ch Ikey
QFXVMBHQFBMSEL-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黄花远志
Admet Bbb
-0.558
Chi V 3 C
0.53907
Chi V 3 P
3.44223
Es Sum D O
12.672
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
5
Hbd Count
1
Iac Total
46.2477
Jurs Rasa
0.64762
Jurs Rncg
0.17973
Jurs Rncs
9.43652
Jurs Rpcg
0.16916
Jurs Rpcs
1.30745
Jurs Rpsa
0.35237
Jurs Sasa
429.999
Jurs Tasa
278.48
Jurs Tpsa
151.519
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
76.419
Shadow Xz
39.0614
Shadow Yz
22.678
Shadow Nu
4.08506
Tcm Name2
HUANG HUA YUAN ZHI
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4100.mol2
Reference
382
Chi V 3 Ch
0
Dipole Mag
6.09817
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
9.551
Es Sum Ss O
21.683
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6357
Kappa 2 Am
4.45376
Kappa 3 Am
1.74916
Num Hdonors
1
Num Chains
3
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
5.974
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.398
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.295
Es Sum S Ch3
1.447
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-32.4466
Jurs Dpsa 3
66.5692
Jurs Fnsa 1
0.53772
Jurs Fnsa 2
-1.07972
Jurs Fnsa 3
-0.11478
Jurs Fpsa 1
0.46227
Jurs Fpsa 2
0.54841
Jurs Fpsa 3
0.04003
Jurs Pnsa 1
231.223
Jurs Pnsa 2
-464.275
Jurs Pnsa 3
-49.3537
Jurs Ppsa 1
198.776
Jurs Ppsa 3
17.2155
Jurs Wnsa 1
99.4254
Jurs Wnsa 2
-199.638
Jurs Wnsa 3
-21.222
Jurs Wpsa 1
85.4735
Jurs Wpsa 3
7.40264
Num Pi Bonds
0
Tcm Name En
Yellowflower Milkwort
Admet Psa 2 D
73.836
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.065
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
1
Admet Alog P98
2.474
Admet Ext Ppb
2.40598
Drug Likeness
0.692
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.36547
Shadow Xyfrac
0.66122
Shadow Xzfrac
0.82698
Shadow Yzfrac
0.80158
Strain Energy
36.66
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
286.048
Molecular Sasa
442.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8907
Shadow Ylength
8.32008
Shadow Zlength
3.40036
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=CC3=C1OCO3)OC4=C(C2=O)C=C(C=C4)O
Molecular Savol
395.826
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.98331
Admet Solubility
-4.023
Canonical Smiles
COC1=C2C(=CC3=C1OCO3)OC4=C(C2=O)C=C(C=C4)O
Minimized Energy
12.28
Molecular Weight
286.050
Molecular Volume
202.02
Molecular Weight
286.236
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.892
Admet Ext Hepatotoxic
3.82551
Admet Unknown Alog P98
0
Molecular Surface Area
254.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.232
Admet Ext Ppb Applicability#Md
9.70918
Fda Maximum Daily Dose (Fdamdd)
0.458
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6988
Admet Ext Ppb Applicability#Mdpvalue
0.956493
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
9.61047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000617
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.192282
Quantitative Estimate Of Drug Likeness（Qed）
0.692