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Trial: 2Herb: 5Ingredient: 1Reference: 3Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11989
- Core Entity Id
- 16493
- Source Entity Count
- 1
- Preferred Name
- Bakuchiol
- Name En
- Pubchem Id
- 5468522
- Smiles Canonical
- CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
- Molecular Formula
- C18H24O
- Molecular Weight
- 256.3890
- Inchikey
- LFYJSSARVMHQJB-QIXNEVBVSA-N
- Inchi
- InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
- Isomeric Smiles
- CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C
- Cas Id
- 10309-37-2
- Ob Score
- Mol Logp
- 5.3441
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6810
- Polar Surface Area
- 20.2300
- Molecular Volume
- 236.3200
- Alogp
- 5.3480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bakuchiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bakuchiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bakuchiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bakuchiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bakuchiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bakuchiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Bakuchiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Bakuchiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Bakuchiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Bakuchiol
Role
alias
Source
HERB_v2
Preferred
No
Name
10309-37-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
10309-37-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
OT12HJU3AR
Role
alias
Source
HERB_v2
Preferred
No
Name
OT12HJU3AR
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sytenol a
Role
alias
Source
HERB_v2
Preferred
No
Name
Sytenol a
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OT12HJU3AR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OT12HJU3AR
Role
alias
Source
HERB_v2
Preferred
No
Name
UP-256
Role
alias
Source
HERB_v2
Preferred
No
Name
UP-256
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-hydroxyisobakuchiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
178765-49-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1E,3S,5E)-3-ethenyl-7-hydroxy-3,7-dimethylocta-1,5-dienyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761054
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3577256
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0131110
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49094
Role
alias
Source
HERB_v2
Preferred
No
Name
Delta3,2-Hydroxylbakuchiol
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7998
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7506
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Bakuchiol(S)-Bakuchiol10309-37-24-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenolOT12HJU3ARSytenol aUNII-OT12HJU3ARUP-25613-hydroxyisobakuchiol178765-49-64-[(1E,3S,5E)-3-ethenyl-7-hydroxy-3,7-dimethylocta-1,5-dienyl]phenolAKOS040761054CHEMBL3577256CS-0131110DA-49094Delta3,2-HydroxylbakuchiolFS-7998HY-N7506
Cross References
Trusted external identifiers retained for this final record.
Cas
10309-37-2
Hit
C0509
Herb
HBIN017546HBIN001248
Npass
NPC98772NPC101850
Tcmid
2359637906
Sym Map
SMIT22506
Tcm Id
123681236912370155501775417755177561775719612217296433
Pub Chem
54685221581878449836433
Tcmbank
TCMBANKIN042723TCMBANKIN058850
Etcm Ingredient
bakuchiol
Itcmdb Generated
ITX-INGREDIENT-B789A8006238
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30055
Jx
2.69723
Jy
2.71459
Bic
0.71073
Cic
0.94736
Phi
5.77881
Sic
0.77698
Log D
5.346
Sc 0
19
Sc 1
19
Sc 2
25
Type
Blood ingredients
Alog P
5.348
Chi 0
14.3031
Chi 1
8.9493
Chi 2
8.11486
In Ch I
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
Mol Wt
256.389
Pmi X
102.414
Cas Id
10309-37-2
Energy
14.34
Sc 3 C
7
Sc 3 P
26
Smiles
CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
Zagreb
88
37 Flag
37
Chi 3 C
1.82782
Chi 3 P
5.70692
Chi V 0
12.1873
Chi V 1
6.70305
Chi V 2
5.45495
C Count
18
Kappa 1
17.0526
Kappa 2
8.3232
Kappa 3
6.81656
Mol Log P
5.344100000000005
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
85.184
Chi 3 Ch
0
Dipole X
-1.58172
Dipole Y
2.08624
Dipole Z
0.01482
Iac Mean
1.12166
In Ch Ikey
LFYJSSARVMHQJB-QIXNEVBVSA-N
Is Chiral
0
Suppress
0
Admet Bbb
1.17
Chi V 3 C
1.1522
Chi V 3 P
3.25152
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
48.2316
Jurs Rasa
0.89273
Jurs Rncg
0.2889
Jurs Rncs
15.4777
Jurs Rpcg
0.95125
Jurs Rpcs
7.12237
Jurs Rpsa
0.10726
Jurs Sasa
499.43
Jurs Tasa
445.857
Jurs Tpsa
53.5731
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
77.8827
Shadow Xz
54.4671
Shadow Yz
35.2736
Shadow Nu
2.65754
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/补骨脂/3D/bakuchiol.mol2
Reference
1, 2, 4
Chi V 3 Ch
0
Dipole Mag
2.6181
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
9.252
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4575
Kappa 2 Am
7.10319
Kappa 3 Am
5.71201
Num Hdonors
1
Num Chains
5
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
7.221
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.389
Es Sum Aas N
0
Es Sum D Ch2
3.944
Es Sum Dds N
0
Es Sum Ds Ch
8.535
Es Sum Dss C
1.355
Es Sum S Ch3
6.435
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-484.456
Jurs Dpsa 3
44.5435
Jurs Fnsa 1
0.985
Jurs Fnsa 2
-1.23043
Jurs Fnsa 3
-0.08812
Jurs Fpsa 1
0.01499
Jurs Fpsa 2
0.00112
Jurs Fpsa 3
0.00106
Jurs Pnsa 1
491.943
Jurs Pnsa 2
-614.511
Jurs Pnsa 3
-44.0094
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.53415
Jurs Wnsa 1
245.691
Jurs Wnsa 2
-306.905
Jurs Wnsa 3
-21.9796
Jurs Wpsa 1
3.73939
Jurs Wpsa 3
0.26677
Num Pi Bonds
0
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.112
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.003
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.348
Admet Ext Ppb
0.754835
Drug Likeness
0.681
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.28809
Shadow Xyfrac
0.51149
Shadow Xzfrac
0.58818
Shadow Yzfrac
0.61564
Strain Energy
13.83
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
256.183
Molecular Sasa
499.844
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6874
Shadow Ylength
9.70618
Shadow Zlength
5.90295
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C
Molecular Savol
434.697
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.75296
Admet Solubility
-4.923
Canonical Smiles
CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
Herb Alias Names
10309-37-2(S)-Bakuchiol(+)-BakuchiolSytenol a4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol(S)-(+)-BakuchiolUNII-OT12HJU3AROT12HJU3ARUP-256
Minimized Energy
0.51
Molecular Weight
256.180
Molecular Volume
236.32
Molecular Weight
256.38
Molecule Formula
C18H24O|C18H25O
Num Macro Chains
0
Molecular Formula
C18H24O
Molecular Formula
C18H24O
Molecular Formula
C18H24O
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.154
Admet Ext Hepatotoxic
-8.88124
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
10.3818
Fda Maximum Daily Dose (Fdamdd)
0.240
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2093
Admet Ext Ppb Applicability#Mdpvalue
0.784757
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
9.1539
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001867
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.381036
Quantitative Estimate Of Drug Likeness（Qed）
0.681