ITCMDBv1
IngredientID 7902

6'-o-methylhonokiol

C19H20O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 5Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7902
Core Entity Id
11957
Source Entity Count
1
Preferred Name
6'-o-methylhonokiol
Name En
Pubchem Id
155160
Smiles Canonical
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
Molecular Formula
C19H20O2
Molecular Weight
280.3670
Inchikey
OQFHJKZVOALSPV-UHFFFAOYSA-N
Inchi
InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
Cas Id
Ob Score
Mol Logp
4.5248
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.7880
Polar Surface Area
29.4600
Molecular Volume
234.9500
Alogp
5.1050

Names

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

Name
6'-O- Methylhonokiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6'-O- methylhonokiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6'-o-methylhonokiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'-o-methylhonokiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Methylhonokiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Methylhonokiol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxyhonokiol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxyhonokiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-o-methylhonokiol
Role
alias
Source
TCMBank
Preferred
No
Name
68592-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
68592-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLHONOKIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLHONOKIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC293101
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC293101
Role
alias
Source
HERB_v2
Preferred
No
Name
TUH6B83HJW
Role
alias
Source
HERB_v2
Preferred
No
Name
TUH6B83HJW
Role
alias
Source
itcmdb_public
Preferred
No
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
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
Name
HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6'-O- Methylhonokiol2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL4-O-Methylhonokiol4-methoxyhonokiol68592-15-4METHYLHONOKIOLNSC293101TUH6B83HJW厚朴Magnolia officinalis16.化湿药(9-9)dampness-resolving medicinalHOU POOfficinal Mangolia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012696
Npass
NPC35344
Tcmid
1448336325
Sym Map
SMIT21798
Pub Chem
155160
Tcmbank
TCMBANKIN025950TCMBANKIN032835TCMBANKIN056600
Etcm Ingredient
4-methoxyhonokiol
Itcmdb Generated
ITX-INGREDIENT-0C27CE532B6CITX-INGREDIENT-45E8F0955317ITX-INGREDIENT-D9078444DA13ITX-INGREDIENT-1DE144ABA2A6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.53517
Jx
2.46305
Jy
2.51026
Bic
0.72045
Cic
0.85714
Phi
5.09426
Sic
0.80485
Log D
5.105
Sc 0
21
Sc 1
22
Sc 2
29
Type
Other ingredients
Alog P
5.105
Chi 0
15.2423
Chi 1
10.1894
Chi 2
8.3991
In Ch I
InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3
Mol Wt
280.367
Pmi X
131.604
Energy
26.77
Sc 3 C
6
Sc 3 P
38
Smiles
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
Zagreb
102
37 Flag
37
Chi 3 C
1.0759
Chi 3 P
7.03333
Chi V 0
12.3027
Chi V 1
6.90214
Chi V 2
4.86372
C Count
19
Kappa 1
17.3554
Kappa 2
8.58501
Kappa 3
4.48753
Mol Log P
4.524800000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
87.926
Chi 3 Ch
0
Dipole X
-1.99588
Dipole Y
-1.50341
Dipole Z
0.00054
Iac Mean
1.23196
In Ch Ikey
OQFHJKZVOALSPV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
厚朴
Admet Bbb
0.953
Chi V 3 C
0.49889
Chi V 3 P
3.39666
Es Sum D O
0
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
1
Hbd Count
1
Iac Total
50.5104
Jurs Rasa
0.90355
Jurs Rncg
0.24934
Jurs Rncs
8.01493
Jurs Rpcg
0.3742
Jurs Rpcs
3.07297
Jurs Rpsa
0.09644
Jurs Sasa
497.723
Jurs Tasa
449.722
Jurs Tpsa
48.0015
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
87.2174
Shadow Xz
41.864
Shadow Yz
28.2382
Shadow Nu
4.32849
Tcm Name2
HOU PO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/4-methoxyhonokiol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.49875
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
10.126
Es Sum Ss O
5.357
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2331
Kappa 2 Am
7.02285
Kappa 3 Am
3.48473
Num Hdonors
1
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
11.551
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.077
Es Sum Aas N
0
Es Sum D Ch2
7.525
Es Sum Dds N
0
Es Sum Ds Ch
3.697
Es Sum Dss C
0
Es Sum S Ch3
1.656
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-328.655
Jurs Dpsa 3
44.296
Jurs Fnsa 1
0.83015
Jurs Fnsa 2
-1.19937
Jurs Fnsa 3
-0.08102
Jurs Fpsa 1
0.16984
Jurs Fpsa 2
0.03592
Jurs Fpsa 3
0.00798
Jurs Pnsa 1
413.189
Jurs Pnsa 2
-596.951
Jurs Pnsa 3
-40.3225
Jurs Ppsa 1
84.5342
Jurs Ppsa 3
3.97356
Jurs Wnsa 1
205.654
Jurs Wnsa 2
-297.117
Jurs Wnsa 3
-20.0694
Jurs Wpsa 1
42.0746
Jurs Wpsa 3
1.97773
Num Pi Bonds
0
Tcm Name En
Magnolia officinalis
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
29.745
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.506
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
1
Admet Alog P98
5.105
Admet Ext Ppb
2.78894
Drug Likeness
0.788
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
2
Es Count Dds N
0
Es Count Ds Ch
2
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
20
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.03394
Shadow Xyfrac
0.58452
Shadow Xzfrac
0.83633
Shadow Yzfrac
0.81917
Strain Energy
29.67
Es Count Ss Ch2
2
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
280.146
Molecular Sasa
515.344
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7197
Shadow Ylength
10.1368
Shadow Zlength
3.40064
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
0
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
Molecular Savol
453.791
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.61578
Admet Solubility
-5.009
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
Herb Alias Names
4-O-Methylhonokiol68592-15-44-O-Methyl honokiolMETHYLHONOKIOL4-methoxyhonokiol4'-O-Methylhonokiol4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenolNSC293101TUH6B83HJW
Minimized Energy
-2.9
Molecular Weight
280.150
Molecular Volume
234.95
Molecular Weight
280.361
Num Macro Chains
0
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.916
Admet Ext Hepatotoxic
-0.123627
Admet Unknown Alog P98
0
Molecular Surface Area
311.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
9.74475
Fda Maximum Daily Dose (Fdamdd)
0.657
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8848
Admet Ext Ppb Applicability#Mdpvalue
0.95172
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
9.27304
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003773
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.325555
Quantitative Estimate Of Drug Likeness（Qed）
0.788