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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36212
- Core Entity Id
- 43442
- Source Entity Count
- 1
- Preferred Name
- Urushiol iii
- Name En
- Pubchem Id
- 5281862
- Smiles Canonical
- CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
- Molecular Formula
- C21H32O2
- Molecular Weight
- 316.4850
- Inchikey
- RMTXUPIIESNLPW-AOSYACOCSA-N
- Inchi
- InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+
- Isomeric Smiles
- CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O
- Cas Id
- 492-91-1
- Ob Score
- 3.5730
- Mol Logp
- 6.2835
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2700
- Polar Surface Area
- 40.4600
- Molecular Volume
- 289.1400
- Alogp
- 7.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urushiol III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urushiol III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urushiol Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Urushiol iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Urushiol iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毒漆藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU QI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poisonhemlock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 3-(8,11-pentadecadienyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol, 3-(8,11-pentadecadienyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 3-(8,11-pentadecadienyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 3-(8Z,11Z)-8,11-pentadecadienyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 3-(8Z,11Z)-8,11-pentadecadienyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(8,11-Pentadecadienyl)-1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
3-(8,11-Pentadecadienyl)-1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(8,11-Pentadecadienyl)-1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(8E,11E)-pentadeca-8,11-dienyl]pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
3-pentadeca-8,11-dienylbenzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3-pentadeca-8,11-dienylpyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
492-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
492-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
492-91-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZ73
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ73
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10839
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10839
Role
alias
Source
TCMBank
Preferred
No
Name
C10839
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN4743862
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN4743862
Role
alias
Source
itcmdb_public
Preferred
No
Name
monomeric urushiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
monomeric urushiol
Role
alias
Source
HERB_v2
Preferred
No
Name
urushiol iii
Role
alias
Source
TCMBank
Preferred
No
Name
Urushio III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urushio Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
urushio iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Poison Ivy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毒漆藤DU QI TENGPoisonhemlock1,2-Benzenediol, 3-(8,11-pentadecadienyl)-1,2-Benzenediol, 3-(8Z,11Z)-8,11-pentadecadienyl-3-(8,11-Pentadecadienyl)-1,2-benzenediol3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol3-[(8E,11E)-pentadeca-8,11-dienyl]pyrocatechol3-pentadeca-8,11-dienylbenzene-1,2-diol3-pentadeca-8,11-dienylpyrocatechol492-91-1AC1NQZ73C10839SureCN4743862monomeric urushiolUrushio IIIPoison Ivy
Cross References
Trusted external identifiers retained for this final record.
Cas
492-91-1
Herb
HBIN047625HBIN047624
Npass
NPC37859
Tcmid
2225832181
Tcmsp
MOL003374
Sym Map
SMIT05456SMIT19537
Pub Chem
5281862
Tcmbank
TCMBANKIN043003TCMBANKIN006115TCMBANKIN060792
Etcm Ingredient
Urushiol IIIUrushio III
Itcmdb Generated
ITX-INGREDIENT-26047F1C6210ITX-INGREDIENT-85491A505A12ITX-INGREDIENT-D202398D59DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41009
Jx
1.95506
Jy
1.98019
Bic
0.70935
Cic
1.11346
Phi
11.1971
Sic
0.75385
Log D
7.322
Sc 0
23
Sc 1
23
Sc 2
26
Type
Other ingredients
Alog P
7.329
Chi 0
16.7529
Chi 1
11.2532
Chi 2
8.55869
In Ch I
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+
Mol Wt
316.4849999999999
Pmi X
39.5795
Cas Id
492-91-1
Energy
12.55
Sc 3 C
3
Sc 3 P
29
Smiles
CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)Oc1([H])c(O[H])c(O[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
Zagreb
98
Chi 3 C
0.59481
Chi 3 P
6.55398
Chi V 0
14.5069
Chi V 1
9.05154
Chi V 2
6.05849
Kappa 1
21.0435
Kappa 2
14.3521
Kappa 3
10.4637
Mol Log P
6.283500000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.134
Chi 3 Ch
0
Dipole X
9.31095
Dipole Y
-4.82438
Dipole Z
-6e-05
Iac Mean
1.15883
In Ch Ikey
RMTXUPIIESNLPW-AOSYACOCSA-N
Is Chiral
0
Ob Score
3.5733.5734443.57344416
Suppress
0
Tcm Name
毒漆藤
Chi V 3 C
0.22251
Chi V 3 P
3.97603
Es Sum D O
0
Es Sum T N
0
E Adj Equ
245.233
E Adj Mag
296.423
Hba Count
0
Hbd Count
2
Iac Total
63.7361
Jurs Rasa
0.86034
Jurs Rncg
0.2094
Jurs Rncs
9.91701
Jurs Rpcg
0.50714
Jurs Rpcs
3.67469
Jurs Rpsa
0.13965
Jurs Sasa
626.035
Jurs Tasa
538.603
Jurs Tpsa
87.4313
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
103.923
Shadow Xz
74.6278
Shadow Yz
19.4376
Shadow Nu
7.54612
Tcm Name2
DU QI TENG
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/22274.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
10.4866
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
19.169
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6663
Kappa 2 Am
13.0952
Kappa 3 Am
9.37131
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.189
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.883
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
9.058
Es Sum Dss C
0
Es Sum S Ch3
2.201
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-597.052
Jurs Dpsa 3
61.0122
Jurs Fnsa 1
0.97685
Jurs Fnsa 2
-1.67081
Jurs Fnsa 3
-0.09508
Jurs Fpsa 1
0.02314
Jurs Fpsa 2
0.00476
Jurs Fpsa 3
0.00238
Jurs Pnsa 1
611.543
Jurs Pnsa 2
-1045.98
Jurs Pnsa 3
-59.5194
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
1.49281
Jurs Wnsa 1
382.847
Jurs Wnsa 2
-654.822
Jurs Wnsa 3
-37.2612
Jurs Wpsa 1
9.07222
Jurs Wpsa 3
0.93455
Num Pi Bonds
0
Tcm Name En
Poisonhemlock
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
11.498
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
2
Num H Donors
2
Admet Alog P98
7.329
Admet Ext Ppb
1.80094
Drug Likeness
0.27
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
0
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
5.92616
Shadow Xyfrac
0.54691
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.77192
Strain Energy
15.04
Es Count Ss Ch2
10
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
316.24
Molecular Sasa
620.414
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.6598
Shadow Ylength
7.40515
Shadow Zlength
3.40039
Admet Bbb Level
4
Isomeric Smiles
CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O
Molecular Savol
535.158
Molecule Weight
316.53
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.04425
Admet Solubility
-5.315
Canonical Smiles
CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
Herb Alias Names
492-91-13-(8,11-Pentadecadienyl)-1,2-benzenediol3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol1,2-Benzenediol, 3-(8,11-pentadecadienyl)-C10839AC1NQZ73monomeric urushiol1,2-Benzenediol, 3-(8Z,11Z)-8,11-pentadecadienyl-SureCN4743862
Minimized Energy
-2.49
Molecular Weight
316.240
Molecular Volume
289.14
Molecular Weight
316.48
Num Macro Chains
0
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.649
Admet Ext Hepatotoxic
-15.8842
Admet Unknown Alog P98
0
Molecular Surface Area
371.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
11.1347
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4817
Admet Ext Ppb Applicability#Mdpvalue
0.417245
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
10.9915
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006367
Quantitative Estimate Of Drug Likeness（Qed）
0.270