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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39021
- Core Entity Id
- 69889
- Source Entity Count
- 1
- Preferred Name
- 1,7-dihydroxy-2,3-methylenedioxyxanthone
- Name En
- Pubchem Id
- 5316803
- Smiles Canonical
- C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O
- Molecular Formula
- C14H8O6
- Molecular Weight
- 272.2120
- Inchikey
- BMRWSZGEVSNEOM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2
- Isomeric Smiles
- C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0861
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6090
- Polar Surface Area
- 85.2200
- Molecular Volume
- 183.8400
- Alogp
- 2.2480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-Dihydroxy-2,3-methylenedioxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-dihydroxy-2,3-methylenedioxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-dihydroxy-2,3-methylenedioxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dihydroxy-2,3-methylenedioxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
183210-63-1
Role
alias
Source
HERB_v2
Preferred
No
Name
183210-63-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-Dihydroxy-10H-[1,3]dioxolo[4,5-b]xanthen-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,11-Dihydroxy-10H-[1,3]dioxolo[4,5-b]xanthen-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515057
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515057
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2436930
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2436930
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49035
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49035
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4291
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4291
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26679504
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26679504
Role
alias
Source
itcmdb_public
Preferred
No
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.
183210-63-18,11-Dihydroxy-10H-[1,3]dioxolo[4,5-b]xanthen-10-one8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-oneAKOS037515057CHEMBL2436930DA-49035HY-N4291SCHEMBL26679504黄花远志HUANG HUA YUAN ZHIYellowflower Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002011
Npass
NPC162668
Tcmid
6030
Pub Chem
5316803
Tcmbank
TCMBANKIN006724TCMBANKIN051013
Etcm Ingredient
1,7-Dihydroxy-2,3-methylenedioxyxanthone
Itcmdb Generated
ITX-INGREDIENT-D6CB831E2B9FITX-INGREDIENT-3D94A7E2F6A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
1.88034
Jy
1.99498
Bic
0.75081
Cic
0.63774
Phi
2.31458
Sic
0.85243
Log D
1.834
Sc 0
20
Sc 1
23
Sc 2
35
Alog P
2.248
Chi 0
13.853
Chi 1
9.64786
Chi 2
9.22406
In Ch I
InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2
Mol Wt
272.212
Pmi X
76.6948
Energy
46.17
Sc 3 C
9
Sc 3 P
51
Smiles
C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O
Zagreb
116
Chi 3 C
1.55685
Chi 3 P
8.34842
Chi V 0
10.0439
Chi V 1
5.86056
Chi V 2
4.44374
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
2.11764
Mol Log P
2.086100000000001
Sc 3 Ch
0
Alog P Mr
65.971
Chi 3 Ch
0
Dipole X
-1.53912
Dipole Y
-5.50877
Dipole Z
0.00026
Iac Mean
1.49261
In Ch Ikey
BMRWSZGEVSNEOM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黄花远志
Admet Bbb
-0.816
Chi V 3 C
0.54394
Chi V 3 P
3.25669
Es Sum D O
12.433
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
4
Hbd Count
2
Iac Total
41.7932
Jurs Rasa
0.53788
Jurs Rncg
0.17868
Jurs Rncs
9.38135
Jurs Rpcg
0.17597
Jurs Rpcs
1.3601
Jurs Rpsa
0.46211
Jurs Sasa
409.962
Jurs Tasa
220.513
Jurs Tpsa
189.449
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
71.3856
Shadow Xz
39.1697
Shadow Yz
20.1644
Shadow Nu
4.09569
Tcm Name2
HUANG HUA YUAN ZHI
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2433.mol2
Reference
345, 658, 4683
Chi V 3 Ch
0
Dipole Mag
5.71973
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
19.615
Es Sum Ss O
15.881
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7132
Kappa 2 Am
3.9521
Kappa 3 Am
1.57769
Num Hdonors
2
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
5.714
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.812
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.438
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
-128.343
Jurs Dpsa 3
77.364
Jurs Fnsa 1
0.65652
Jurs Fnsa 2
-1.32601
Jurs Fnsa 3
-0.15263
Jurs Fpsa 1
0.34347
Jurs Fpsa 2
0.39168
Jurs Fpsa 3
0.03608
Jurs Pnsa 1
269.152
Jurs Pnsa 2
-543.613
Jurs Pnsa 3
-62.5697
Jurs Ppsa 1
140.81
Jurs Ppsa 3
14.7943
Jurs Wnsa 1
110.342
Jurs Wnsa 2
-222.861
Jurs Wnsa 3
-25.6512
Jurs Wpsa 1
57.7267
Jurs Wpsa 3
6.0651
Num Pi Bonds
0
Tcm Name En
Yellowflower Milkwort
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
-0.021
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
2.248
Admet Ext Ppb
0.67353
Drug Likeness
0.609
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
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
8
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.38101
Shadow Xyfrac
0.67481
Shadow Xzfrac
0.82698
Shadow Yzfrac
0.7807
Strain Energy
36.91
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
272.032
Molecular Sasa
416.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.928
Shadow Ylength
7.59517
Shadow Zlength
3.40065
Admet Bbb Level
3
Isomeric Smiles
C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O
Molecular Savol
374.14
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.4128
Admet Solubility
-3.61
Canonical Smiles
C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O
Herb Alias Names
183210-63-18,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one8,11-Dihydroxy-10H-[1,3]dioxolo[4,5-b]xanthen-10-one8,11-dihydroxy-(1,3)dioxolo(4,5-b)xanthen-10-oneCHEMBL2436930SCHEMBL26679504HY-N4291AKOS037515057DA-49035
Minimized Energy
9.26
Molecular Weight
272.030
Molecular Volume
183.84
Molecular Weight
272.21 g/mol
Num Macro Chains
0
Molecular Formula
C14H8O6
Molecular Formula
C14H8O6
Molecular Formula
C14H8O6
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.304
Admet Ext Hepatotoxic
3.55411
Admet Unknown Alog P98
0
Molecular Surface Area
230.19
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
0.318
Admet Ext Ppb Applicability#Md
10.2387
Fda Maximum Daily Dose (Fdamdd)
0.270
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2047
Admet Ext Ppb Applicability#Mdpvalue
0.836959
Molecular Fractional Polar Surface Area
0.37
Admet Ext Hepatotoxic Applicability#Md
9.64975
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.179433
Quantitative Estimate Of Drug Likeness（Qed）
0.609