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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2206
- Core Entity Id
- 5641
- Source Entity Count
- 1
- Preferred Name
- 2-methyl cardol
- Name En
- Pubchem Id
- 5319544
- Smiles Canonical
- CCCC=CCC=CCCCCCCCC1=CC(=C(C(=C1)O)C)O
- Molecular Formula
- C22H34O2
- Molecular Weight
- 330.5120
- Inchikey
- IZGYQWUVUWZOPQ-AFJQJTPPSA-N
- Inchi
- InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8-
- Isomeric Smiles
- CCC/C=C\C/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O
- Cas Id
- Ob Score
- 3.5620
- Mol Logp
- 6.5919
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3350
- Polar Surface Area
- 40.4600
- Molecular Volume
- 305.2600
- Alogp
- 7.8160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl Cardol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl cardol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylcardol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl cardol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl cardol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫金牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Ardisia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methyl-5-(8Z,11Z)-8,11-pentadecadien-1-yl-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-5-(8Z,11Z)-8,11-pentadecadien-1-yl-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
50423-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
50423-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470555
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470555
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401189491
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401189491
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9475529
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9475529
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methylcardol紫金牛ZI JIN NIUJapanese Ardisia2-Methyl-5-(8Z,11Z)-8,11-pentadecadien-1-yl-1,3-benzenediol50423-14-8CHEMBL470555DTXSID401189491SCHEMBL9475529
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006037
Npass
NPC158253
Tcmid
1421425514
Tcmsp
MOL002233
Sym Map
SMIT04519SMIT18888
Tcm Id
21331
Pub Chem
5319544
Tcmbank
TCMBANKIN009334TCMBANKIN011041
Etcm Ingredient
2-Methyl cardol2-Methylcardol
Itcmdb Generated
ITX-INGREDIENT-447CF138D4BDITX-INGREDIENT-A26B0B75AE49ITX-INGREDIENT-A2E0E340092AITX-INGREDIENT-7174AACC8DF2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.31977
Jx
1.99963
Jy
2.02452
Bic
0.68336
Cic
1.26518
Phi
11.1693
Sic
0.72405
Log D
7.815
Sc 0
24
Sc 1
24
Sc 2
28
Alog P
7.816
Chi 0
17.6231
Chi 1
11.6471
Chi 2
9.18242
In Ch I
InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8-
Mol Wt
330.512
Pmi X
139.531
Energy
11.82
Sc 3 C
4
Sc 3 P
31
Smiles
c1(C([H])([H])[H])c(O[H])c([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])c1O[H]
Zagreb
104
Chi 3 C
0.86797
Chi 3 P
6.92129
Chi V 0
15.4296
Chi V 1
9.46223
Chi V 2
6.53269
Kappa 1
22.0417
Kappa 2
14.199
Kappa 3
10.5765
Mol Log P
6.591920000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.175
Chi 3 Ch
0
Dipole X
7.67914
Dipole Y
-1.76311
Dipole Z
-4e-05
Iac Mean
1.14968
In Ch Ikey
IZGYQWUVUWZOPQ-AFJQJTPPSA-N
Is Chiral
0
Ob Score
3.5623.562049907
Suppress
1
Tcm Name
紫金牛
Chi V 3 C
0.37195
Chi V 3 P
4.30973
Es Sum D O
0
Es Sum T N
0
E Adj Equ
265.034
E Adj Mag
325.212
Hba Count
0
Hbd Count
2
Iac Total
66.6817
Jurs Rasa
0.8578
Jurs Rncg
0.21305
Jurs Rncs
9.49661
Jurs Rpcg
0.47249
Jurs Rpcs
3.42363
Jurs Rpsa
0.14219
Jurs Sasa
637.461
Jurs Tasa
546.815
Jurs Tpsa
90.6456
Num Atoms
24
Num Bonds
24
Num Rings
1
Shadow Xy
108.598
Shadow Xz
62.7386
Shadow Yz
27.7363
Shadow Nu
6.36409
Tcm Name2
ZI JIN NIU
V Adj Equ
238.358
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/14221.mol2
Reference
1355
Chi V 3 Ch
0
Dipole Mag
7.87894
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
19.428
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6642
Kappa 2 Am
12.9723
Kappa 3 Am
9.50837
Num Hdonors
2
Num Chains
4
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
3.545
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.977
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
9.078
Es Sum Dss C
0
Es Sum S Ch3
3.929
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-598.334
Jurs Dpsa 3
62.1038
Jurs Fnsa 1
0.96931
Jurs Fnsa 2
-1.64012
Jurs Fnsa 3
-0.09566
Jurs Fpsa 1
0.03068
Jurs Fpsa 2
0.005
Jurs Fpsa 3
0.00177
Jurs Pnsa 1
617.897
Jurs Pnsa 2
-1045.51
Jurs Pnsa 3
-60.9742
Jurs Ppsa 1
19.5636
Jurs Ppsa 3
1.12966
Jurs Wnsa 1
393.885
Jurs Wnsa 2
-666.47
Jurs Wnsa 3
-38.8686
Jurs Wpsa 1
12.471
Jurs Wpsa 3
0.72011
Num Pi Bonds
0
Tcm Name En
Japanese Ardisia
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
11.708
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
7.816
Admet Ext Ppb
3.6797
Drug Likeness
0.335
Es Count Aa Ch
2
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
4
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
2
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
6
Organic Count
24
Rad Of Gyration
5.18569
Shadow Xyfrac
0.50311
Shadow Xzfrac
0.85219
Shadow Yzfrac
0.81777
Strain Energy
14.77
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
330.256
Molecular Sasa
639.91
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.6455
Shadow Ylength
9.97201
Shadow Zlength
3.40118
Admet Bbb Level
4
Isomeric Smiles
CCC/C=C\C/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O
Molecular Savol
551.071
Molecule Weight
330.56
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.996146
Admet Solubility
-5.756
Canonical Smiles
CCCC=CCC=CCCCCCCCC1=CC(=C(C(=C1)O)C)O
Herb Alias Names
50423-14-82-Methyl-5-(8Z,11Z)-8,11-pentadecadien-1-yl-1,3-benzenediolCHEMBL470555SCHEMBL9475529DTXSID401189491
Minimized Energy
-2.95
Molecular Weight
330.260
Molecular Volume
305.26
Molecular Weight
330.504
Num Macro Chains
0
Molecular Formula
C22H34O2
Molecular Formula
C22H34O2
Molecular Formula
C22H34O2
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4519.0
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-8.15
Admet Ext Hepatotoxic
-15.163
Admet Unknown Alog P98
0
Molecular Surface Area
393.01
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
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
12.2551
Fda Maximum Daily Dose (Fdamdd)
0.2740.935
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2298
Admet Ext Ppb Applicability#Mdpvalue
0.051586
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
11.9682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000184
Quantitative Estimate Of Drug Likeness（Qed）
0.335