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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33152
- Core Entity Id
- 40042
- Source Entity Count
- 1
- Preferred Name
- Sesamolinol
- Name En
- Pubchem Id
- 443019
- Smiles Canonical
- COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- OJVGWDJIYBTWDS-AFHBHXEDSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O
- Cas Id
- 100016-94-2
- Ob Score
- 9.1470
- Mol Logp
- 2.8685
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8840
- Polar Surface Area
- 75.6100
- Molecular Volume
- 291.2000
- Alogp
- 2.5260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sesamolinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesamolinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesamolinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sesamolinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesamolinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-sesamolinol
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-sesamolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-sesamolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
100016-94-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
100016-94-2
Role
alias
Source
HERB_v2
Preferred
No
Name
100016-94-2
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1S,3aR,4R,6aR)-1-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]oxy]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DVK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DVK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DVK
Role
alias
Source
TCMBank
Preferred
No
Name
C10883
Role
alias
Source
TCMBank
Preferred
No
Name
C10883
Role
alias
Source
HERB_v2
Preferred
No
Name
C10883
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9127
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9127
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9127
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10332041
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10332041
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10332041
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108282
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108282
Role
alias
Source
HERB_v2
Preferred
No
Name
黑芝麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI ZHI MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Sesame (black seed)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-sesamolinol100016-94-24-[[(1S,3aR,4R,6aR)-1-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]oxy]-2-methoxyphenol4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenolAC1L9DVKC10883CHEBI:9127DTXSID10332041Q27108282黑芝麻HEI ZHI MAOriental Sesame (black seed)
Cross References
Trusted external identifiers retained for this final record.
Cas
100016-94-2
Herb
HBIN043804
Npass
NPC303181
Tcmid
19766
Tcmsp
MOL009835
Sym Map
SMIT10917SMIT17682
Tcm Id
1014
Pub Chem
443019
Tcmbank
TCMBANKIN012330TCMBANKIN051067
Etcm Ingredient
Sesamolinol
Itcmdb Generated
ITX-INGREDIENT-28AFAA12924EITX-INGREDIENT-47E8EBCBA08A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76396
Jx
1.25021
Jy
1.3345
Bic
0.72252
Cic
0.99092
Phi
4.45017
Sic
0.79159
Log D
2.525
Sc 0
27
Sc 1
31
Sc 2
45
Alog P
2.526
Chi 0
18.3801
Chi 1
13.2247
Chi 2
11.9909
In Ch I
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
Mol Wt
372.3730000000001
Pmi X
102.432
Cas Id
100016-94-2
Energy
91.76
Sc 3 C
10
Sc 3 P
64
Smiles
COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
Zagreb
152
Chi 3 C
1.6814
Chi 3 P
10.9768
Chi V 0
14.7915
Chi V 1
8.89139
Chi V 2
6.84757
Kappa 1
18.9927
Kappa 2
8.02469
Kappa 3
3.65625
Mol Log P
2.868500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.936
Chi 3 Ch
0
Dipole X
1.8226
Dipole Y
-7.02291
Dipole Z
0.38336
Iac Mean
1.45823
In Ch Ikey
OJVGWDJIYBTWDS-AFHBHXEDSA-N
Is Chiral
0
Ob Score
9.1479.1471759.147175255
Suppress
1
Tcm Name
黑芝麻
Admet Bbb
-0.55
Chi V 3 C
0.80135
Chi V 3 P
5.33815
Es Sum D O
0
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
6
Hbd Count
1
Iac Total
68.5371
Jurs Rasa
0.71473
Jurs Rncg
0.1459
Jurs Rncs
2.72018
Jurs Rpcg
0.1476
Jurs Rpcs
1.28345
Jurs Rpsa
0.28526
Jurs Sasa
562.646
Jurs Tasa
402.141
Jurs Tpsa
160.505
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
98.8894
Shadow Xz
61.973
Shadow Yz
28.6287
Shadow Nu
3.60618
Tcm Name2
HEI ZHI MA
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/7681.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.26567
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
9.722
Es Sum Ss O
33.978
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2715
Kappa 2 Am
6.95682
Kappa 3 Am
3.07053
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.798
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.593
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.501
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-10.0341
Jurs Dpsa 3
79.7631
Jurs Fnsa 1
0.50891
Jurs Fnsa 2
-1.29948
Jurs Fnsa 3
-0.10437
Jurs Fpsa 1
0.49108
Jurs Fpsa 2
0.56096
Jurs Fpsa 3
0.03739
Jurs Pnsa 1
286.34
Jurs Pnsa 2
-731.142
Jurs Pnsa 3
-58.7228
Jurs Ppsa 1
276.306
Jurs Ppsa 3
21.0403
Jurs Wnsa 1
161.108
Jurs Wnsa 2
-411.374
Jurs Wnsa 3
-33.0401
Jurs Wpsa 1
155.462
Jurs Wpsa 3
11.8382
Num Pi Bonds
0
Tcm Name En
Oriental Sesame (black seed)
Admet Psa 2 D
74.396
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.373
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.135
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.526
Admet Ext Ppb
1.16655
Drug Likeness
0.884
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
0
Es Count Dds N
0
Es Count Ds Ch
0
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
7
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
5.19478
Shadow Xyfrac
0.69147
Shadow Xzfrac
0.66262
Shadow Yzfrac
0.72189
Strain Energy
46.38
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.121
Molecular Sasa
557.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.365
Shadow Ylength
7.78725
Shadow Zlength
5.09264
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O
Molecular Savol
489.301
Molecule Weight
372.4
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11108
Admet Solubility
-4.01
Canonical Smiles
COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
Herb Alias Names
100016-94-2C108834-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenolAC1L9DVK(+)-sesamolinolCHEBI:9127DTXSID10332041Q271082824-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol
Minimized Energy
45.38
Molecular Weight
372.120
Molecular Volume
291.2
Molecular Weight
372.37
Num Macro Chains
0
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10917.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.869
Admet Ext Hepatotoxic
1.12008
Admet Unknown Alog P98
0
Molecular Surface Area
339.74
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
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
17.8721
Fda Maximum Daily Dose (Fdamdd)
0.270
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3616
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
10.7815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067165
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01213
Quantitative Estimate Of Drug Likeness（Qed）
0.884