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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32593
- Core Entity Id
- 39418
- Source Entity Count
- 1
- Preferred Name
- Sappanin
- Name En
- Pubchem Id
- 5321124
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
- Molecular Formula
- C12H10O4
- Molecular Weight
- 218.2080
- Inchikey
- GHPSCBAZRWEYJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10O4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6,13-16H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1760
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5530
- Polar Surface Area
- 80.9200
- Molecular Volume
- 159.1500
- Alogp
- 2.3800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sappanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sappanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sappanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sappanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sappanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
102036-30-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
102036-30-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,3',4'-tetrahydroxybiphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,3',4'-tetrahydroxybiphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601301748
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601301748
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7738889
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7738889
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1a(2)-Biphenyl]-2,3a(2),4,4a(2)-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1a(2)-Biphenyl]-2,3a(2),4,4a(2)-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sappan Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
102036-30-62,4,3',4'-tetrahydroxybiphenylDTXSID601301748SCHEMBL7738889[1,1a(2)-Biphenyl]-2,3a(2),4,4a(2)-tetrol苏木SU MUSappan Caesalpinia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043130
Tcmid
19331
Sym Map
SMIT26658
Tcm Id
123523856
Pub Chem
5321124
Tcmbank
TCMBANKIN031059TCMBANKIN057175
Etcm Ingredient
Sappanin
Itcmdb Generated
ITX-INGREDIENT-318924F7381EITX-INGREDIENT-623B65FFFB44ITX-INGREDIENT-0C4C22F4AC50
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.57781
Jx
2.48306
Jy
2.56273
Bic
0.56986
Cic
1.42218
Phi
2.7197
Sic
0.64445
Log D
1.866
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
2.38
Chi 0
11.7067
Chi 1
7.57538
Chi 2
7.08706
In Ch I
InChI=1S/C12H10O4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6,13-16H
Mol Wt
218.208
Pmi X
52.4156
Energy
28.18
Sc 3 C
6
Sc 3 P
30
Smiles
C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
Zagreb
82
Chi 3 C
1.29853
Chi 3 P
5.74209
Chi V 0
8.25295
Chi V 1
4.62049
Chi V 2
3.40494
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.83111
Mol Log P
2.176000000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
57.97
Chi 3 Ch
0
Dipole X
0.32064
Dipole Y
-0.0996
Dipole Z
0.00019
Iac Mean
1.46048
In Ch Ikey
GHPSCBAZRWEYJT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.736
Chi V 3 C
0.42368
Chi V 3 P
2.26773
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
0
Hbd Count
4
Iac Total
37.9726
Jurs Rasa
0.5057
Jurs Rncg
0.22084
Jurs Rncs
11.6896
Jurs Rpcg
0.27473
Jurs Rpcs
1.92434
Jurs Rpsa
0.49429
Jurs Sasa
371.1
Jurs Tasa
187.666
Jurs Tpsa
183.434
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.0686
Shadow Xz
35.6324
Shadow Yz
19.6169
Shadow Nu
3.78712
Tcm Name2
SU MU
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7518.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.33576
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
37.211
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7864
Kappa 2 Am
4.03426
Kappa 3 Am
2.12689
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.383
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.405
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
-302.507
Jurs Dpsa 3
72.8903
Jurs Fnsa 1
0.90758
Jurs Fnsa 2
-1.48268
Jurs Fnsa 3
-0.18928
Jurs Fpsa 1
0.09241
Jurs Fpsa 2
0.03426
Jurs Fpsa 3
0.00713
Jurs Pnsa 1
336.803
Jurs Pnsa 2
-550.22
Jurs Pnsa 3
-70.2418
Jurs Ppsa 1
34.2967
Jurs Ppsa 3
2.64853
Jurs Wnsa 1
124.988
Jurs Wnsa 2
-204.187
Jurs Wnsa 3
-26.0667
Jurs Wpsa 1
12.7275
Jurs Wpsa 3
0.98287
Num Pi Bonds
0
Tcm Name En
Sappan Caesalpinia
Admet Psa 2 D
83.262
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
4
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
4
Num H Donors
4
Admet Alog P98
2.38
Admet Ext Ppb
-6.17143
Drug Likeness
0.553
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
2.62375
Shadow Xyfrac
0.64736
Shadow Xzfrac
0.81367
Shadow Yzfrac
0.77485
Strain Energy
29.08
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
218.058
Molecular Sasa
384.811
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8781
Shadow Ylength
7.44507
Shadow Zlength
3.40049
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
Molecular Savol
343.085
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.51135
Admet Solubility
-1.905
Canonical Smiles
C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
Herb Alias Names
SCHEMBL77388892,4,3',4'-tetrahydroxybiphenylDTXSID601301748102036-30-6[1,1a(2)-Biphenyl]-2,3a(2),4,4a(2)-tetrol
Minimized Energy
-0.9
Molecular Weight
218.060
Molecular Volume
159.15
Molecular Weight
218.209
Num Macro Chains
0
Molecular Formula
C12H10O4
Molecular Formula
C12H10O4
Molecular Formula
C12H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.716
Admet Ext Hepatotoxic
1.7709
Admet Unknown Alog P98
0
Molecular Surface Area
210.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
9.65943
Fda Maximum Daily Dose (Fdamdd)
0.087
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.04262
Admet Ext Ppb Applicability#Mdpvalue
0.962538
Molecular Fractional Polar Surface Area
0.385
Admet Ext Hepatotoxic Applicability#Md
7.38236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.375305
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.980548
Quantitative Estimate Of Drug Likeness（Qed）
0.553