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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2714
- Core Entity Id
- 6204
- Source Entity Count
- 1
- Preferred Name
- Fargesone b
- Name En
- Pubchem Id
- 137796245
- Smiles Canonical
- CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
- Molecular Formula
- C21H24O6
- Molecular Weight
- 372.4170
- Inchikey
- COELSLLVNMRXHB-KILKQMEOSA-N
- Inchi
- InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
- Cas Id
- 116424-69-2
- Ob Score
- 59.3730
- Mol Logp
- 3.1818
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7400
- Polar Surface Area
- 63.2200
- Molecular Volume
- 303.2100
- Alogp
- 2.4120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,3Ar,7R,7As)-7-Allyl-2-(1,3-Benzodioxol-5-Yl)-3A,4-Dimethoxy-3-Methyl-2,3,7,7A-Tetrahydrobenzofuran-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,3Ar,7R,7As)-7-Allyl-2-(1,3-Benzodioxol-5-Yl)-3A,4-Dimethoxy-3-Methyl-2,3,7,7A-Tetrahydrobenzofuran-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,3aR,7R,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,3aR,7R,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,3ar,7r,7as)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,3ar,7r,7as)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fargesone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fargesone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fargesone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fargesone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yulan Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
116424-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
116424-70-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2S,3R,3aR,7R,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2S,3R,3aR,7R,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761727
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761727
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024413
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024413
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-63374
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-63374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401103495
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401103495
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fargesone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fargesone B
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3892
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3892
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18838062
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18838062
Role
alias
Source
HERB_v2
Preferred
No
Name
Fargesone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fargesone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fargesone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aR,7S,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
116424-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DHN
Role
alias
Source
HERB_v2
Preferred
No
Name
C10563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4976
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331969
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4740559
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4740559
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,3Ar,7R,7As)-7-Allyl-2-(1,3-Benzodioxol-5-Yl)-3A,4-Dimethoxy-3-Methyl-2,3,7,7A-Tetrahydrobenzofuran-6-One玉兰YU LANYulan Magnolia(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one116424-70-56(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2S,3R,3aR,7R,7aS)-AKOS040761727CS-0024413DA-63374DTXSID401103495HY-N3892SCHEMBL18838062Fargesone A(2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one(2S,3R,3aR,7S,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one116424-69-2AC1L9DHNC10563CHEBI:4976DTXSID20331969SCHEMBL4740559SureCN4740559
Cross References
Trusted external identifiers retained for this final record.
Cas
116424-69-2
Herb
HBIN006626HBIN026370HBIN026369
Npass
NPC31159NPC252921
Tcmid
77217720
Tcmsp
MOL012130
Sym Map
SMIT12930
Tcm Id
43934394
Pub Chem
13779624521629911442838
Tcmbank
TCMBANKIN020801TCMBANKIN046575TCMBANKIN042177
Etcm Ingredient
(2S,3R,3aR,7R,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-oneFargesone BFargesone A
Itcmdb Generated
ITX-INGREDIENT-5B80EBC7013CITX-INGREDIENT-E6A4A33699A5ITX-INGREDIENT-F7425B07906B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13433
Jx
1.70325
Jy
1.80081
Bic
0.79968
Cic
0.62055
Phi
4.77819
Sic
0.86949
Log D
2.412
Sc 0
27
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
2.412
Chi 0
19.1814
Chi 1
13.0612
Chi 2
11.5555
In Ch I
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
Mol Wt
372.4170000000001
Pmi X
249.395
Cas Id
116424-69-2
Energy
85.19
Sc 3 C
13
Sc 3 P
69
Smiles
CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Zagreb
150
37 Flag
37
Chi 3 C
1.8865
Chi 3 P
11.0335
Chi V 0
15.767
Chi V 1
9.07472
Chi V 2
7.12183
C Count
21
Kappa 1
20.28
Kappa 2
8.02469
Kappa 3
3.14555
Mol Log P
3.181800000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.088
Chi 3 Ch
0
Dipole X
-0.62432
Dipole Y
-2.70818
Dipole Z
-0.10777
Iac Mean
1.40208
In Ch Ikey
COELSLLVNMRXHB-KILKQMEOSA-N
Is Chiral
0
Ob Score
59.37359.373137659.373138
Suppress
0
Tcm Name
玉兰
Admet Bbb
-0.389
Chi V 3 C
1.03086
Chi V 3 P
5.93927
Es Sum D O
12.681
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
6
Hbd Count
0
Iac Total
71.5061
Jurs Rasa
0.78444
Jurs Rncg
0.15312
Jurs Rncs
1.8704
Jurs Rpcg
0.14389
Jurs Rpcs
0.72984
Jurs Rpsa
0.21555
Jurs Sasa
564.677
Jurs Tasa
442.959
Jurs Tpsa
121.718
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
92.6822
Shadow Xz
56.1365
Shadow Yz
52.5262
Shadow Nu
1.97801
Tcm Name2
YU LAN
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/07722.mol2
Reference
4439
Chi V 3 Ch
0
Dipole Mag
2.78129
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
0
Es Sum Ss O
29.005
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5295
Kappa 2 Am
6.96249
Kappa 3 Am
2.63303
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.379
Es Sum Aas N
0
Es Sum D Ch2
3.795
Es Sum Dds N
0
Es Sum Ds Ch
3.298
Es Sum Dss C
0.485
Es Sum S Ch3
5.264
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-117.854
Jurs Dpsa 3
69.1899
Jurs Fnsa 1
0.60435
Jurs Fnsa 2
-1.45336
Jurs Fnsa 3
-0.09354
Jurs Fpsa 1
0.39564
Jurs Fpsa 2
0.45006
Jurs Fpsa 3
0.02899
Jurs Pnsa 1
341.265
Jurs Pnsa 2
-820.678
Jurs Pnsa 3
-52.8191
Jurs Ppsa 1
223.412
Jurs Ppsa 3
16.3709
Jurs Wnsa 1
192.705
Jurs Wnsa 2
-463.418
Jurs Wnsa 3
-29.8257
Jurs Wpsa 1
126.155
Jurs Wpsa 3
9.24425
Num Pi Bonds
0
Tcm Name En
Yulan Magnolia
Admet Psa 2 D
61.951
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
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.735
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.18
Es Sum Sss Nh
0
Es Sum Ssss C
-0.836
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.412
Admet Ext Ppb
-0.470559
Drug Likeness
0.74
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
4.0298
Shadow Xyfrac
0.54246
Shadow Xzfrac
0.5298
Shadow Yzfrac
0.6081
Strain Energy
37.52
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
372.157
Molecular Sasa
563.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.477
Shadow Ylength
11.8017
Shadow Zlength
7.31898
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Molecular Savol
492.085
Molecule Weight
372.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.18088
Admet Solubility
-4.099
Canonical Smiles
CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Herb Alias Names
Fargesone B116424-70-5(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2S,3R,3aR,7R,7aS)-SCHEMBL18838062DTXSID401103495HY-N3892AKOS040761727DA-63374CS-0024413
Minimized Energy
47.67
Molecular Weight
372.160
Molecular Volume
303.21
Molecular Weight
372.4 g/mol372.41
Num Macro Chains
0
Molecular Formula
C21H24O6
Molecular Formula
C21H24O6
Molecular Formula
C21H24O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.969
Admet Ext Hepatotoxic
-4.0665
Admet Unknown Alog P98
0
Molecular Surface Area
371.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
13.6635
Fda Maximum Daily Dose (Fdamdd)
0.4770.715
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5441
Admet Ext Ppb Applicability#Mdpvalue
0.000451
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
13.3318
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.740