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: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44516
- Core Entity Id
- 87527
- Source Entity Count
- 1
- Preferred Name
- 3,4-methylenedioxyphenylpropiophenone
- Name En
- Pubchem Id
- 1274032
- Smiles Canonical
- O=C(CCc1ccc2c(c1)OCO2)c1ccccc1
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.2810
- Inchikey
- DZKJGZPJTGQNDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-5,7,9-10H,6,8,11H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.4930
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 35.5300
- Molecular Volume
- 190.3600
- Alogp
- 3.4930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-methylenedioxyphenylpropiophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-methylenedioxyphenylpropiophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015309
Etcm Ingredient
3,4-methylenedioxyphenylpropiophenone
Itcmdb Generated
ITX-INGREDIENT-4527FAB2E436ITX-INGREDIENT-9E268B11DA1D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.0503
Jx
1.60674
Jy
1.66354
Bic
0.6345
Cic
1.19762
Phi
3.39902
Sic
0.71806
Log D
3.493
Sc 0
19
Sc 1
21
Sc 2
28
Alog P
3.493
Chi 0
13.0791
Chi 1
9.3265
Chi 2
8.08286
Pmi X
49.4435
Energy
42.17
Sc 3 C
5
Sc 3 P
36
Smiles
C(c1c([H])c([H])c([H])c([H])c1[H])(=O)C([H])([H])C([H])([H])c2c([H])c([H])c(OC([H])([H])O3)c3c2[H]
Zagreb
98
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
6.8831
Chi V 0
10.4649
Chi V 1
6.29554
Chi V 2
4.47681
C Count
16
Kappa 1
13.9592
Kappa 2
6.6352
Kappa 3
3.55555
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.55
Chi 3 Ch
0
Dipole X
2.07195
Dipole Y
-4.86507
Dipole Z
-0.00015
Iac Mean
1.34567
Is Chiral
0
Tcm Name
胡椒
Admet Bbb
0.369
Chi V 3 C
0.3912
Chi V 3 P
3.17348
Es Sum D O
11.995
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
3
Hbd Count
0
Iac Total
44.4072
Jurs Rasa
0.80851
Jurs Rncg
0.22729
Jurs Rncs
5.55255
Jurs Rpcg
0.28516
Jurs Rpcs
2.20398
Jurs Rpsa
0.19148
Jurs Sasa
440.924
Jurs Tasa
356.493
Jurs Tpsa
84.4312
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
74.1925
Shadow Xz
44.0582
Shadow Yz
19.0284
Shadow Nu
4.55498
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/3,4-methylenedioxyphenylpropiophenone.mol2
Chi V 3 Ch
0
Dipole Mag
5.28789
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
0
Es Sum Ss O
10.582
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0838
Kappa 2 Am
5.34445
Kappa 3 Am
2.72474
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.191
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.402
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.165
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
-259.296
Jurs Dpsa 3
49.3765
Jurs Fnsa 1
0.79403
Jurs Fnsa 2
-1.10382
Jurs Fnsa 3
-0.08743
Jurs Fpsa 1
0.20596
Jurs Fpsa 2
0.11752
Jurs Fpsa 3
0.02455
Jurs Pnsa 1
350.11
Jurs Pnsa 2
-486.699
Jurs Pnsa 3
-38.5492
Jurs Ppsa 1
90.8139
Jurs Ppsa 3
10.8273
Jurs Wnsa 1
154.372
Jurs Wnsa 2
-214.597
Jurs Wnsa 3
-16.9973
Jurs Wpsa 1
40.042
Jurs Wpsa 3
4.77401
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
35.16
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.495
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
3
Num H Donors
0
Admet Alog P98
3.493
Admet Ext Ppb
9.3487
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
4.04361
Shadow Xyfrac
0.6632
Shadow Xzfrac
0.83618
Shadow Yzfrac
0.77477
Strain Energy
33.79
Es Count Ss Ch2
3
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
254.094
Molecular Sasa
454.688
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.492
Shadow Ylength
7.22117
Shadow Zlength
3.40109
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Molecular Savol
401.948
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
1.53138
Admet Solubility
-4.391
Minimized Energy
8.38
Molecular Weight
254.090
Molecular Volume
190.36
Molecular Weight
254.281
Num Macro Chains
0
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.821
Admet Ext Hepatotoxic
-1.08464
Admet Unknown Alog P98
0
Molecular Surface Area
250.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
10.3251
Fda Maximum Daily Dose (Fdamdd)
0.178
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1824
Admet Ext Ppb Applicability#Mdpvalue
0.806457
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
10.3953
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035355
Quantitative Estimate Of Drug Likeness（Qed）
0.786