ITCMDBv1
IngredientID 2502

(2r)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol

C18H20O4

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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2502
Core Entity Id
5968
Source Entity Count
1
Preferred Name
(2r)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Name En
Pubchem Id
11066525
Smiles Canonical
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O
Molecular Formula
C18H20O4
Molecular Weight
300.3540
Inchikey
ORPULAPYNPMMAQ-CQSZACIVSA-N
Inchi
InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O
Cas Id
93673-81-5
Ob Score
32.2137
Mol Logp
2.3890
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.6180
Polar Surface Area
80.9200
Molecular Volume
251.0700
Alogp
3.0780

Names

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

Name
(2R)-3-[3-(5-Allyl-2-Hydroxyphenyl)-4-Hydroxyphenyl]Propane-1,2-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Magnolignan A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-[3-(5-Allyl-2-Hydroxyphenyl)-4-Hydroxyphenyl]Propane-1,2-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnolignan A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
magnolignan a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enyl-phenyl)phenyl]propane-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
8,9-dihydroxydihydromagnolol
Role
alias
Source
TCMBank
Preferred
No
Name
93673-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
93673-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949007
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949007
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2346748
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2346748
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023908
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023908
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3331
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3331
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnolignan A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Magnolignan A
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 5-[(2R)-2,3-dihydroxypropyl]-5'-(2-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 5-[(2R)-2,3-dihydroxypropyl]-5'-(2-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Magnolignan A厚朴HOU POOfficinal Mangolia(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol(2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enyl-phenyl)phenyl]propane-1,2-diol8,9-dihydroxydihydromagnolol93673-81-5AKOS032949007CHEMBL2346748CS-0023908HY-N3331[1,1'-Biphenyl]-2,2'-diol, 5-[(2R)-2,3-dihydroxypropyl]-5'-(2-propenyl)-

Cross References

Trusted external identifiers retained for this final record.

Cas
93673-81-5
Herb
HBIN006387HBIN034240
Npass
NPC308689
Tcmid
13371
Tcmsp
MOL008539
Sym Map
SMIT09812SMIT25274
Tcm Id
2841
Pub Chem
11066525
Tcmbank
TCMBANKIN033764TCMBANKIN056430TCMBANKIN058040
Etcm Ingredient
(2R)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol
Itcmdb Generated
ITX-INGREDIENT-110FF5816E33ITX-INGREDIENT-A64A26B11A5BITX-INGREDIENT-BCA1A6D8012A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55034
Jx
2.40095
Jy
2.45778
Bic
0.72354
Cic
0.90909
Phi
5.46414
Sic
0.79614
Log D
3.078
Sc 0
22
Sc 1
23
Sc 2
31
Type
Other ingredients
Alog P
3.078
Chi 0
16.1125
Chi 1
10.5452
Chi 2
9.17822
In Ch I
InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1
Mol Wt
300.3539999999999
Pmi X
93.2445
Cas Id
93673-81-5
Energy
30.61
Sc 3 C
7
Sc 3 P
39
Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)Oc1([H])c(O[H])c(c2c(O[H])c([H])c([H])c(C([H])([H])C([H])=C([H])[H])c2[H])c([H])c(C([H])([H])[C@@]([H])(O[H])C([H])([H])O[H])c1[H]
Zagreb
108
Chi 3 C
1.44049
Chi 3 P
7.4128
Chi V 0
12.2361
Chi V 1
7.0878
Chi V 2
5.23632
Kappa 1
18.3403
Kappa 2
8.74089
Kappa 3
4.99671
Mol Log P
2.389000000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
86.402
Chi 3 Ch
0
Dipole X
-0.81969
Dipole Y
2.10056
Dipole Z
0.52486
Iac Mean
1.35666
In Ch Ikey
ORPULAPYNPMMAQ-CQSZACIVSA-N
Is Chiral
0
Ob Score
32.2136547632.21365532.214
Suppress
0
Tcm Name
厚朴
Admet Bbb
-0.52
Chi V 3 C
0.63823
Chi V 3 P
3.47421
Es Sum D O
0
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
0
Hbd Count
4
Iac Total
56.9801
Jurs Rasa
0.68082
Jurs Rncg
0.19074
Jurs Rncs
9.52416
Jurs Rpcg
0.23939
Jurs Rpcs
2.31278
Jurs Rpsa
0.31917
Jurs Sasa
506.234
Jurs Tasa
344.658
Jurs Tpsa
161.576
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
88.0133
Shadow Xz
55.9179
Shadow Yz
25.0306
Shadow Nu
4.14628
Tcm Name2
HOU PO
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5113.mol2
Reference
2,6
Chi V 3 Ch
0
Dipole Mag
2.31511
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
38.621
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3915
Kappa 2 Am
7.33373
Kappa 3 Am
4.0327
Num Hdonors
4
Num Chains
6
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
10.106
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.88
Es Sum Aas N
0
Es Sum D Ch2
3.691
Es Sum Dds N
0
Es Sum Ds Ch
1.767
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
-314.462
Jurs Dpsa 3
80.033
Jurs Fnsa 1
0.81058
Jurs Fnsa 2
-1.67268
Jurs Fnsa 3
-0.149
Jurs Fpsa 1
0.18941
Jurs Fpsa 2
0.06418
Jurs Fpsa 3
0.00909
Jurs Pnsa 1
410.348
Jurs Pnsa 2
-846.767
Jurs Pnsa 3
-75.4268
Jurs Ppsa 1
95.8859
Jurs Ppsa 3
4.60612
Jurs Wnsa 1
207.732
Jurs Wnsa 2
-428.662
Jurs Wnsa 3
-38.1837
Jurs Wpsa 1
48.5407
Jurs Wpsa 3
2.33178
Num Pi Bonds
0
Tcm Name En
Officinal Mangolia
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
0.615
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.85
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
3.078
Admet Ext Ppb
-6.0693
Drug Likeness
0.618
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.13434
Shadow Xyfrac
0.58738
Shadow Xzfrac
0.71278
Shadow Yzfrac
0.69264
Strain Energy
30.78
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.136
Molecular Sasa
516.369
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0354
Shadow Ylength
8.30802
Shadow Zlength
4.34976
Admet Bbb Level
2
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O
Molecular Savol
454.399
Molecule Weight
300.38
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.401141
Admet Solubility
-2.241
Canonical Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O
Herb Alias Names
Magnolignan A93673-81-5MagnolignanACHEMBL2346748HY-N3331AKOS032949007CS-0023908(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol[1,1'-Biphenyl]-2,2'-diol, 5-[(2R)-2,3-dihydroxypropyl]-5'-(2-propenyl)-
Minimized Energy
-0.17
Molecular Weight
300.140
Molecular Volume
251.07
Molecular Weight
300.349300.35300.35 g/mol
Num Macro Chains
0
Molecular Formula
C18H20O4
Molecular Formula
C18H20O4
Molecular Formula
C18H20O4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.844
Admet Ext Hepatotoxic
-3.36253
Admet Unknown Alog P98
0
Molecular Surface Area
314.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.307
Admet Ext Ppb Applicability#Md
12.2068
Fda Maximum Daily Dose (Fdamdd)
0.454
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1117
Admet Ext Ppb Applicability#Mdpvalue
0.058234
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
9.81973
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.130516
Quantitative Estimate Of Drug Likeness（Qed）
0.618