ITCMDBv1
IngredientID 14291

Chlorophorin

C24H28O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14291
Core Entity Id
19053
Source Entity Count
1
Preferred Name
Chlorophorin
Name En
Pubchem Id
5281713
Smiles Canonical
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=C(C=C(C=C2)O)O)O)C)C
Molecular Formula
C24H28O4
Molecular Weight
380.4840
Inchikey
OEILZVSHVTYHKL-MZYNZGBKSA-N
Inchi
InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C
Cas Id
Ob Score
Mol Logp
5.9146
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.3550
Polar Surface Area
80.9200
Molecular Volume
315.5500
Alogp
6.5310

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Chlorophorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chlorophorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chlorophorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzenediol, 5-(2-(2,4-dihydroxyphenyl)ethenyl)-2-(3,7-dimethyl-2,6-octadienyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 5-(2-(2,4-dihydroxyphenyl)ethenyl)-2-(3,7-dimethyl-2,6-octadienyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
537-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
537-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3629
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227759
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227759
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101318069
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318069
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL675663
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL675663
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL675664
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL675664
Role
alias
Source
HERB_v2
Preferred
No
Name
高黄绿桑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO HUANG LU SANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Iroko Fustic-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-Benzenediol, 5-(2-(2,4-dihydroxyphenyl)ethenyl)-2-(3,7-dimethyl-2,6-octadienyl)-, (E,E)-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol537-41-7CHEBI:3629CHEMBL2227759DTXSID101318069SCHEMBL675663SCHEMBL675664高黄绿桑GAO HUANG LU SANGIroko Fustic-tree

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020379
Npass
NPC206687
Tcmid
3567
Tcm Id
104161041712412124131241412653
Pub Chem
5281713
Tcmbank
TCMBANKIN010182TCMBANKIN050752
Itcmdb Generated
ITX-INGREDIENT-A0D78C82D44A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55159
Jx
2.07975
Jy
2.12505
Bic
0.67676
Cic
1.25575
Phi
7.90566
Sic
0.73878
Log D
6.463
Sc 0
28
Sc 1
29
Sc 2
39
Alog P
6.531
Chi 0
20.6814
Chi 1
13.2569
Chi 2
12.1961
In Ch I
InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+
Mol Wt
380.4840000000001
Pmi X
203.845
Energy
30.83
Sc 3 C
9
Sc 3 P
45
Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=C(C=C(C=C2)O)O)O)C)C
Zagreb
136
Chi 3 C
2.19957
Chi 3 P
8.89809
Chi V 0
16.6063
Chi V 1
9.29879
Chi V 2
7.18891
Kappa 1
24.2711
Kappa 2
12
Kappa 3
8.34567
Mol Log P
5.914600000000007
Sc 3 Ch
0
Alog P Mr
116.334
Chi 3 Ch
0
Dipole X
-4.79794
Dipole Y
2.92733
Dipole Z
-0.00055
Iac Mean
1.29583
In Ch Ikey
OEILZVSHVTYHKL-MZYNZGBKSA-N
Is Chiral
0
Tcm Name
高黄绿桑
Chi V 3 C
1.02893
Chi V 3 P
4.44041
Es Sum D O
0
Es Sum T N
0
E Adj Equ
374.726
E Adj Mag
490.261
Hba Count
0
Hbd Count
4
Iac Total
72.5668
Jurs Rasa
0.74812
Jurs Rncg
0.16257
Jurs Rncs
8.57034
Jurs Rpcg
0.24463
Jurs Rpcs
1.89072
Jurs Rpsa
0.25187
Jurs Sasa
641.489
Jurs Tasa
479.913
Jurs Tpsa
161.576
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
117.661
Shadow Xz
60.7435
Shadow Yz
28.7329
Shadow Nu
6.20097
Tcm Name2
GAO HUANG LU SANG
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1365.mol2
Reference
658, 4326
Chi V 3 Ch
0
Dipole Mag
5.62045
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
39.76
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7962
Kappa 2 Am
10.1558
Kappa 3 Am
6.87923
Num Hdonors
4
Num Chains
8
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
7.468
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.622
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.544
Es Sum Dss C
2.509
Es Sum S Ch3
6.204
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-562.751
Jurs Dpsa 3
78.274
Jurs Fnsa 1
0.93862
Jurs Fnsa 2
-2.08303
Jurs Fnsa 3
-0.11839
Jurs Fpsa 1
0.06137
Jurs Fpsa 2
0.02034
Jurs Fpsa 3
0.00363
Jurs Pnsa 1
602.12
Jurs Pnsa 2
-1336.24
Jurs Pnsa 3
-75.9404
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
2.33356
Jurs Wnsa 1
386.253
Jurs Wnsa 2
-857.181
Jurs Wnsa 3
-48.715
Jurs Wpsa 1
25.2546
Jurs Wpsa 3
1.49695
Num Pi Bonds
0
Tcm Name En
Iroko Fustic-tree
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
2.39
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
6.531
Admet Ext Ppb
6.16029
Drug Likeness
0.355
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
3
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
28
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
3.94877
Shadow Xyfrac
0.53577
Shadow Xzfrac
0.84696
Shadow Yzfrac
0.81132
Strain Energy
31.24
Es Count Ss Ch2
3
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
380.199
Molecular Sasa
642.431
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.0886
Shadow Ylength
10.4136
Shadow Zlength
3.40085
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C
Molecular Savol
562.813
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.613427
Admet Solubility
-5.028
Canonical Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=C(C=C(C=C2)O)O)O)C)C
Herb Alias Names
537-41-75-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diolCHEBI:36291,3-Benzenediol, 5-(2-(2,4-dihydroxyphenyl)ethenyl)-2-(3,7-dimethyl-2,6-octadienyl)-, (E,E)-5-((E)-2-(2,4-dihydroxyphenyl)ethenyl)-2-((2E)-3,7-dimethylocta-2,6-dienyl)benzene-1,3-diolSCHEMBL675663SCHEMBL675664CHEMBL2227759DTXSID101318069
Minimized Energy
-0.41
Molecular Volume
315.55
Molecular Weight
380.5 g/mol
Num Macro Chains
0
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.149
Admet Ext Hepatotoxic
-7.18002
Admet Unknown Alog P98
0
Molecular Surface Area
419.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
11.2957
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6766
Admet Ext Ppb Applicability#Mdpvalue
0.3381
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
11.0528
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005843
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005233