Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 3Target: 13Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3309
- Core Entity Id
- 6864
- Source Entity Count
- 1
- Preferred Name
- 3,4-benzopyrene
- Name En
- Pubchem Id
- 2336
- Smiles Canonical
- C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
- Molecular Formula
- C20H12
- Molecular Weight
- 252.3160
- Inchikey
- FMMWHPNWAFZXNH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
- Isomeric Smiles
- C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 5.7372
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2430
- Polar Surface Area
- 0.0000
- Molecular Volume
- 188.6400
- Alogp
- 4.8530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Benzopyrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-benzopyrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-benzopyrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-benzopyrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-BP
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-BP
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Benzpyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Benzpyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
50-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
50-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Benzopyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Benzopyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzpyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzpyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzo[a]pyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
benzo[a]pyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzo[def]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
benzo[def]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzo[pqr]tetraphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzo[pqr]tetraphene
Role
alias
Source
HERB_v2
Preferred
No
Name
向日葵籽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG RI KUI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sunflower Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-BP3,4-Benzpyrene50-32-86,7-BenzopyreneBenzpyrenebenzo[a]pyrenebenzo[def]chrysenebenzo[pqr]tetraphene向日葵籽XIANG RI KUI ZISunflower Seed
Cross References
Trusted external identifiers retained for this final record.
Hit
C1165
Herb
HBIN007325
Npass
NPC50063
Tcmid
2226
Pub Chem
2336
Tcmbank
TCMBANKIN035072TCMBANKIN053178
Etcm Ingredient
3,4-Benzopyrene
Itcmdb Generated
ITX-INGREDIENT-BA8571818354ITX-INGREDIENT-DCB6D051A7A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28418
Jx
2.23084
Jy
2.23084
Bic
0.44182
Cic
2.03774
Phi
1.78144
Sic
0.52851
Log D
4.853
Sc 0
20
Sc 1
24
Sc 2
36
Alog P
4.853
Chi 0
13.1041
Chi 1
9.91581
Chi 2
9.12849
In Ch I
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Mol Wt
252.316
Pmi X
86.6725
Energy
47.05
Sc 3 C
8
Sc 3 P
55
Smiles
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
Zagreb
120
Chi 3 C
1.16105
Chi 3 P
8.624
Chi V 0
10.9282
Chi V 1
6.97008
Chi V 2
5.45373
Kappa 1
12.5347
Kappa 2
4.75
Kappa 3
1.82082
Mol Log P
5.737200000000003
Sc 3 Ch
0
Alog P Mr
83.172
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.95443
In Ch Ikey
FMMWHPNWAFZXNH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
向日葵籽
Admet Bbb
1.346
Chi V 3 C
0.60267
Chi V 3 P
4.3709
Es Sum D O
0
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
0
Hbd Count
0
Iac Total
30.5419
Jurs Rasa
1
Jurs Rncg
0.08172
Jurs Rncs
2.82247
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
403.349
Jurs Tasa
403.349
Jurs Tpsa
0
Num Atoms
20
Num Bonds
24
Num Rings
5
Shadow Xy
73.1531
Shadow Xz
35.6188
Shadow Yz
23.4737
Shadow Nu
3.70102
Tcm Name2
XIANG RI KUI ZI
V Adj Equ
211.744
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/830.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.219
Kappa 2 Am
3.48652
Kappa 3 Am
1.24377
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
26.512
Es Sum Aa Nh
0
Es Sum Aaa C
10.821
Es Sum Aas C
0
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
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
-403.349
Jurs Dpsa 3
20.5595
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.75327
Jurs Fnsa 3
-0.05098
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
403.349
Jurs Pnsa 2
-303.829
Jurs Pnsa 3
-20.5595
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
162.69
Jurs Wnsa 2
-122.549
Jurs Wnsa 3
-8.29265
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Sunflower Seed
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0
Num H Donors
0
Admet Alog P98
4.853
Admet Ext Ppb
2.27554
Drug Likeness
0.243
Es Count Aa Ch
12
Es Count Aa Nh
0
Es Count Aaa C
8
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
0
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
24
Organic Count
20
Rad Of Gyration
2.99548
Shadow Xyfrac
0.67884
Shadow Xzfrac
0.83245
Shadow Yzfrac
0.8062
Strain Energy
52.2
Es Count Ss Ch2
0
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
252.094
Molecular Sasa
429.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5841
Shadow Ylength
8.56326
Shadow Zlength
3.40015
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
Molecular Savol
384.601
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.3019
Admet Solubility
-7.855
Canonical Smiles
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
Herb Alias Names
benzo[a]pyrene50-32-8BENZO(A)PYRENEbenzo[pqr]tetraphene3,4-Benzpyrenebenzo[def]chryseneBenzpyrene6,7-Benzopyrene3,4-BP
Minimized Energy
-5.15
Molecular Weight
252.090
Molecular Volume
188.64
Molecular Weight
252.3 g/mol
Num Macro Chains
0
Molecular Formula
C20H12
Molecular Formula
C20H12
Molecular Formula
C20H12
Num Rotatable Bonds
0
Num Aromatic Bonds
24
Num Aromatic Rings
5
Num Explicit Atoms
20
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-8.123
Admet Ext Hepatotoxic
2.66764
Admet Unknown Alog P98
0
Molecular Surface Area
230.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
13.3746
Fda Maximum Daily Dose (Fdamdd)
0.861
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7239
Admet Ext Ppb Applicability#Mdpvalue
0.001438
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
13.9832
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005296
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.243