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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31609
- Core Entity Id
- 38322
- Source Entity Count
- 1
- Preferred Name
- Randaiol
- Name En
- Pubchem Id
- 13337243
- Smiles Canonical
- C=CCc1ccc(O)c(-c2cc(O)ccc2O)c1
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- KIQCVMGDSBIIGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
- Isomeric Smiles
- C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1989
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5720
- Polar Surface Area
- 60.6900
- Molecular Volume
- 187.6200
- Alogp
- 3.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Randaiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Randaiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Randaiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
randaiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Allyl-2,2',5-biphenyltriol
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Allyl-2,2',5-biphenyltriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
87562-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
87562-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948971
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948971
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL555924
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL555924
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318736
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318736
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1531
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1531
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24922822
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24922822
Role
alias
Source
HERB_v2
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
厚朴Magnolia officinalis2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diol5'-Allyl-2,2',5-biphenyltriol87562-14-9AKOS032948971CHEMBL555924DTXSID701318736HY-N1531SCHEMBL2492282216.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041925
Npass
NPC95344
Tcmid
18518
Pub Chem
13337243
Tcmbank
TCMBANKIN037260
Etcm Ingredient
Randaiol
Itcmdb Generated
ITX-INGREDIENT-7B980633C2C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12798
Jx
2.53405
Jy
2.5926
Bic
0.66546
Cic
1.04193
Phi
3.57576
Sic
0.75013
Log D
3.629
Sc 0
18
Sc 1
19
Sc 2
26
Alog P
3.63
Chi 0
13.121
Chi 1
8.61339
Chi 2
7.66825
In Ch I
InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
Mol Wt
242.274
Pmi X
80.7777
Energy
28.85
Sc 3 C
6
Sc 3 P
33
Smiles
c1(O[H])c(c2c(O[H])c([H])c([H])c(C([H])([H])C([H])=C([H])[H])c2[H])c([H])c(O[H])c([H])c1[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.23636
Chi 3 P
6.13376
Chi V 0
9.7973
Chi V 1
5.56693
Chi V 2
4.04575
C Count
15
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.52617
Mol Log P
3.198900000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
70.563
Chi 3 Ch
0
Dipole X
-1.28187
Dipole Y
1.35428
Dipole Z
-0.00022
Iac Mean
1.35433
In Ch Ikey
KIQCVMGDSBIIGW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
厚朴
Admet Bbb
-0.02
Chi V 3 C
0.46582
Chi V 3 P
2.71131
Es Sum D O
0
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
0
Hbd Count
3
Iac Total
43.3388
Jurs Rasa
0.7017
Jurs Rncg
0.23434
Jurs Rncs
12.3536
Jurs Rpcg
0.3027
Jurs Rpcs
2.26647
Jurs Rpsa
0.29829
Jurs Sasa
420.264
Jurs Tasa
294.903
Jurs Tpsa
125.361
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.8511
Shadow Xz
39.9161
Shadow Yz
21.8824
Shadow Nu
4.15483
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/randaiol.mol2
Chi V 3 Ch
0
Dipole Mag
1.86474
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
29.098
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5152
Kappa 2 Am
5.14285
Kappa 3 Am
2.67615
Num Hdonors
3
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
9.332
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.973
Es Sum Aas N
0
Es Sum D Ch2
3.66
Es Sum Dds N
0
Es Sum Ds Ch
1.762
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
-355.052
Jurs Dpsa 3
61.0896
Jurs Fnsa 1
0.92241
Jurs Fnsa 2
-1.42044
Jurs Fnsa 3
-0.14101
Jurs Fpsa 1
0.07758
Jurs Fpsa 2
0.02035
Jurs Fpsa 3
0.00435
Jurs Pnsa 1
387.658
Jurs Pnsa 2
-596.959
Jurs Pnsa 3
-59.2589
Jurs Ppsa 1
32.606
Jurs Ppsa 3
1.83064
Jurs Wnsa 1
162.919
Jurs Wnsa 2
-250.881
Jurs Wnsa 3
-24.9044
Jurs Wpsa 1
13.7032
Jurs Wpsa 3
0.76935
Num Pi Bonds
0
Tcm Name En
Magnolia officinalis
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.673
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
3
Admet Alog P98
3.63
Admet Ext Ppb
-3.65807
Drug Likeness
0.572
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
2.8959
Shadow Xyfrac
0.62109
Shadow Xzfrac
0.83098
Shadow Yzfrac
0.7859
Strain Energy
28.61
Es Count Ss Ch2
1
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
242.094
Molecular Sasa
436.802
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1271
Shadow Ylength
8.18885
Shadow Zlength
3.40016
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O
Molecular Savol
387.595
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.73334
Admet Solubility
-3.003
Canonical Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O
Herb Alias Names
87562-14-92-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diolCHEMBL555924SCHEMBL249228225'-Allyl-2,2',5-biphenyltriolDTXSID701318736HY-N1531AKOS032948971
Minimized Energy
0.24
Molecular Weight
242.090
Molecular Volume
187.62
Molecular Weight
242.27
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.339
Admet Ext Hepatotoxic
-2.26514
Admet Unknown Alog P98
0
Molecular Surface Area
248.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.281
Admet Ext Ppb Applicability#Md
8.50762
Fda Maximum Daily Dose (Fdamdd)
0.328
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.416
Admet Ext Ppb Applicability#Mdpvalue
0.999715
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
8.28826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061488
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.793488
Quantitative Estimate Of Drug Likeness（Qed）
0.572