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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12581
- Core Entity Id
- 17154
- Source Entity Count
- 1
- Preferred Name
- Beta-toxicarol
- Name En
- Pubchem Id
- 3952178
- Smiles Canonical
- CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
- Molecular Formula
- C23H22O7
- Molecular Weight
- 410.4220
- Inchikey
- MTTUVGLGBORPBI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7135
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8080
- Polar Surface Area
- 83.4500
- Molecular Volume
- 321.3900
- Alogp
- 3.3250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-toxicarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-toxicarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Toxicarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-toxicarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BSPBio_002483
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_002483
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001269
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001269
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBioGR_001964
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBioGR_001964
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000229
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000229
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000579
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000579
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000702
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000702
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001532
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001532
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000064
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000064
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000270
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000270
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-toxicarol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BSPBio_002483KBio1_001269KBioGR_001964SpecPlus_000229Spectrum2_000579Spectrum3_000702Spectrum4_001532Spectrum5_000064Spectrum_000270β-toxicarol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018345
Tcmid
2146832081
Pub Chem
3952178
Tcmbank
TCMBANKIN041526
Etcm Ingredient
beta-Toxicarol
Itcmdb Generated
ITX-INGREDIENT-97A1FD89C8EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00291
Jx
1.57215
Jy
1.65978
Bic
0.74233
Cic
0.90398
Phi
4.44403
Sic
0.81577
Log D
3.319
Sc 0
30
Sc 1
34
Sc 2
53
Alog P
3.325
Chi 0
21.2064
Chi 1
14.3248
Chi 2
14.0048
In Ch I
InChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3
Mol Wt
410.4220000000001
Pmi X
171.78
Energy
51.86
Sc 3 C
16
Sc 3 P
76
Smiles
CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
Zagreb
174
Chi 3 C
3.08639
Chi 3 P
12.2751
Chi V 0
17.1453
Chi V 1
9.70501
Chi V 2
8.10321
Kappa 1
21.8253
Kappa 2
8.09398
Kappa 3
3.66481
Mol Log P
3.713500000000002
Sc 3 Ch
0
Alog P Mr
108.91
Chi 3 Ch
0
Dipole X
3.76622
Dipole Y
0.10284
Dipole Z
-0.77487
Iac Mean
1.43503
In Ch Ikey
MTTUVGLGBORPBI-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.436
Chi V 3 C
1.53551
Chi V 3 P
5.72349
Es Sum D O
13.569
Es Sum T N
0
E Adj Equ
511.072
E Adj Mag
713.16
Hba Count
6
Hbd Count
1
Iac Total
74.622
Jurs Rasa
0.77693
Jurs Rncg
0.14077
Jurs Rncs
4.6759
Jurs Rpcg
0.13698
Jurs Rpcs
0.82712
Jurs Rpsa
0.22306
Jurs Sasa
585.056
Jurs Tasa
454.552
Jurs Tpsa
130.504
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
105.73
Shadow Xz
63.159
Shadow Yz
35.4498
Shadow Nu
3.09136
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8473.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.84648
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
10.934
Es Sum Ss O
28.666
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5662
Kappa 2 Am
6.81383
Kappa 3 Am
2.9789
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.115
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.472
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.623
Es Sum Dss C
-0.226
Es Sum S Ch3
6.904
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-22.7833
Jurs Dpsa 3
66.2328
Jurs Fnsa 1
0.51947
Jurs Fnsa 2
-1.32595
Jurs Fnsa 3
-0.08675
Jurs Fpsa 1
0.48052
Jurs Fpsa 2
0.62421
Jurs Fpsa 3
0.02645
Jurs Pnsa 1
303.92
Jurs Pnsa 2
-775.754
Jurs Pnsa 3
-50.7524
Jurs Ppsa 1
281.137
Jurs Ppsa 3
15.4804
Jurs Wnsa 1
177.81
Jurs Wnsa 2
-453.86
Jurs Wnsa 3
-29.693
Jurs Wpsa 1
164.481
Jurs Wpsa 3
9.05691
Num Pi Bonds
0
Admet Psa 2 D
82.766
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.196
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.158
Es Sum Sss Nh
0
Es Sum Ssss C
-0.517
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
3.325
Admet Ext Ppb
1.74466
Drug Likeness
0.808
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
26
Organic Count
30
Rad Of Gyration
4.27972
Shadow Xyfrac
0.58659
Shadow Xzfrac
0.59487
Shadow Yzfrac
0.608
Strain Energy
39.97
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
410.137
Molecular Sasa
591.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1168
Shadow Ylength
9.94901
Shadow Zlength
5.86044
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
Molecular Savol
521.238
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.14836
Admet Solubility
-5.186
Canonical Smiles
CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
Herb Alias Names
KBio1_001269Spectrum_000270SpecPlus_000229Spectrum2_000579Spectrum3_000702Spectrum4_001532Spectrum5_000064BSPBio_002483KBioGR_001964
Minimized Energy
11.89
Molecular Weight
410.140
Molecular Volume
321.39
Molecular Weight
410.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.245
Admet Ext Hepatotoxic
-3.78662
Admet Unknown Alog P98
0
Molecular Surface Area
395.76
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
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
14.5534
Fda Maximum Daily Dose (Fdamdd)
0.863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3274
Admet Ext Ppb Applicability#Mdpvalue
7e-06
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
12.3769
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.808