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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11824
- Core Entity Id
- 16312
- Source Entity Count
- 1
- Preferred Name
- Aucuparin
- Name En
- Pubchem Id
- 442508
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.2630
- Inchikey
- KCKBEANTNJGRCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 3.0764
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8800
- Polar Surface Area
- 38.6900
- Molecular Volume
- 184.1900
- Alogp
- 3.0730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aucuparin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aucuparin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aucuparin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aucuparin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1,1'-Biphenyl)-4-ol, 3,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1,1-Biphenyl)-4-ol, 3,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
18IC7401L0
Role
alias
Source
HERB_v2
Preferred
No
Name
18IC7401L0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxy-4-phenylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxy-4-phenylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-(1,1'-biphenyl)-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-(1,1'-biphenyl)-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3687-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3687-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2920
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2920
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-18IC7401L0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-18IC7401L0
Role
alias
Source
itcmdb_public
Preferred
No
Name
美丽花楸;台湾绿岛藤黄;欧洲花楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI HUA QIU;TAI WAN LV DAO TENG HUANG;OU ZHOU HUA QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Showy Mountainsah ;Lanyu Garcinia;European Mountainash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1,1'-Biphenyl)-4-ol, 3,5-dimethoxy-(1,1-Biphenyl)-4-ol, 3,5-dimethoxy-18IC7401L02,6-dimethoxy-4-phenylphenol3,5-Dimethoxy-(1,1'-biphenyl)-4-ol3687-28-3CHEBI:2920UNII-18IC7401L0美丽花楸;台湾绿岛藤黄;欧洲花楸MEI LI HUA QIU;TAI WAN LV DAO TENG HUANG;OU ZHOU HUA QIUShowy Mountainsah ;Lanyu Garcinia;European Mountainash
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017346
Npass
NPC5796
Tcmid
2005
Pub Chem
442508
Tcmbank
TCMBANKIN016668TCMBANKIN051172
Etcm Ingredient
Aucuparin
Itcmdb Generated
ITX-INGREDIENT-A96C801771C2ITX-INGREDIENT-AC79E726C389
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10188
Jx
2.48336
Jy
2.58457
Bic
0.67653
Cic
0.98558
Phi
3.53849
Sic
0.75887
Log D
2.988
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
3.073
Chi 0
12.2507
Chi 1
8.25755
Chi 2
6.82534
In Ch I
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
Mol Wt
230.263
Pmi X
104.818
Energy
26.12
Sc 3 C
5
Sc 3 P
32
Smiles
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
Zagreb
84
Chi 3 C
0.85911
Chi 3 P
6.06338
Chi V 0
9.80516
Chi V 1
5.26373
Chi V 2
3.59539
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.0625
Mol Log P
3.076400000000001
Sc 3 Ch
0
Alog P Mr
65.814
Chi 3 Ch
0
Dipole X
0.81567
Dipole Y
-1.40266
Dipole Z
0.00016
Iac Mean
1.36191
In Ch Ikey
KCKBEANTNJGRCV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
美丽花楸;台湾绿岛藤黄;欧洲花楸
Admet Bbb
0.184
Chi V 3 C
0.34041
Chi V 3 P
2.58692
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
1
Iac Total
42.2193
Jurs Rasa
0.80782
Jurs Rncg
0.25143
Jurs Rncs
10.5066
Jurs Rpcg
0.30595
Jurs Rpcs
2.2169
Jurs Rpsa
0.19217
Jurs Sasa
408.114
Jurs Tasa
329.683
Jurs Tpsa
78.431
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.6503
Shadow Xz
32.2567
Shadow Yz
29.231
Shadow Nu
3.42963
Tcm Name2
MEI LI HUA QIU;TAI WAN LV DAO TENG HUANG;OU ZHOU HUA QIU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/735.mol2
Reference
658, 4094
Chi V 3 Ch
0
Dipole Mag
1.62258
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
9.81
Es Sum Ss O
10.239
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7952
Kappa 2 Am
5.09991
Kappa 3 Am
2.36431
Num Hdonors
1
Num Chains
4
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
13.428
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.821
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
3.034
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.901
Jurs Dpsa 3
45.0324
Jurs Fnsa 1
0.64077
Jurs Fnsa 2
-0.90766
Jurs Fnsa 3
-0.09124
Jurs Fpsa 1
0.35922
Jurs Fpsa 2
0.15551
Jurs Fpsa 3
0.0191
Jurs Pnsa 1
261.508
Jurs Pnsa 2
-370.427
Jurs Pnsa 3
-37.2352
Jurs Ppsa 1
146.606
Jurs Ppsa 3
7.79727
Jurs Wnsa 1
106.725
Jurs Wnsa 2
-151.177
Jurs Wnsa 3
-15.1962
Jurs Wpsa 1
59.8322
Jurs Wpsa 3
3.18217
Num Pi Bonds
0
Tcm Name En
Showy Mountainsah ;Lanyu Garcinia;European Mountainash
Admet Psa 2 D
38.675
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
2
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
3
Num H Donors
1
Admet Alog P98
3.073
Admet Ext Ppb
6.32956
Drug Likeness
0.88
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.34659
Shadow Xyfrac
0.5606
Shadow Xzfrac
0.81355
Shadow Yzfrac
0.81865
Strain Energy
29.14
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
230.094
Molecular Sasa
428.276
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6611
Shadow Ylength
10.5014
Shadow Zlength
3.4001
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
Molecular Savol
377.325
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.320031
Admet Solubility
-3.433
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
Herb Alias Names
3687-28-32,6-dimethoxy-4-phenylphenol(1,1-Biphenyl)-4-ol, 3,5-dimethoxy-UNII-18IC7401L0(1,1'-Biphenyl)-4-ol, 3,5-dimethoxy-18IC7401L02,6-dimethoxy-4-phenyl-phenol3,5-Dimethoxy-(1,1'-biphenyl)-4-olCHEBI:2920
Minimized Energy
-3.02
Molecular Weight
230.090
Molecular Volume
184.19
Molecular Weight
230.26 g/mol
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.381
Admet Ext Hepatotoxic
1.0554
Admet Unknown Alog P98
0
Molecular Surface Area
246.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
9.39141
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.742
Admet Ext Ppb Applicability#Mdpvalue
0.984568
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
10.1818
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0051
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.059785
Quantitative Estimate Of Drug Likeness（Qed）
0.880