ITCMDBv1
IngredientID 2521

Burchellin

C20H20O5

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2521
Core Entity Id
5989
Source Entity Count
1
Preferred Name
Burchellin
Name En
Pubchem Id
10903924
Smiles Canonical
C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C
Molecular Formula
C20H20O5
Molecular Weight
340.3750
Inchikey
SOLJFAQVSWXZEQ-CFGAKRJMSA-N
Inchi
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20+/m0/s1
Isomeric Smiles
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4
Cas Id
38276-59-4
Ob Score
3.2276
Mol Logp
3.6821
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.7830
Polar Surface Area
53.9900
Molecular Volume
274.7400
Alogp
2.9110

Names

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

Name
(2R,3R,3As)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,3Ar)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,3As)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,3aS)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,3Ar)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,3aR)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,3as)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r,3as)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s,3ar)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s,3ar)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Burchellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Burchellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Burchellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
burchellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山蒟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hance Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,3aS)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,3Ar)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,3Ar)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,3aR)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,3aR)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,3aR)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
38276-59-4
Role
alias
Source
HERB_v2
Preferred
No
Name
38276-59-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962670
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962670
Role
alias
Source
itcmdb_public
Preferred
No
Name
Burchellin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Burchellin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132650
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132650
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4641974
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4641974
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023610
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023610
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8785
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8785
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2970
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2970
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,3As)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One(2S,3S,3Ar)-3A-Allyl-2-(1,3-Benzodioxol-5-Yl)-5-Methoxy-3-Methyl-2,3-Dihydrobenzofuran-6-One山蒟SHAN JUHance Pepper(2R,3R,3aS)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one(2S,3S,3Ar)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one(2S,3S,3aR)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one38276-59-4AKOS032962670CHEBI:132650CHEMBL4641974CS-0023610FS-8785HY-N2970

Cross References

Trusted external identifiers retained for this final record.

Cas
38276-59-4
Herb
HBIN006406HBIN006703HBIN019050
Npass
NPC93929
Tcmid
2760
Tcmsp
MOL000308MOL005437
Sym Map
SMIT02933SMIT07194
Pub Chem
1090392412931730421722980
Tcmbank
TCMBANKIN007508TCMBANKIN011255TCMBANKIN038962TCMBANKIN055282
Etcm Ingredient
Burchellin
Itcmdb Generated
ITX-INGREDIENT-05F8E7C894DDITX-INGREDIENT-881D1A7C3311

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16385
Jx
1.6999
Jy
1.78071
Bic
0.81178
Cic
0.479990.48
Phi
3.96466
Sic
0.89663
Log D
2.911
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
2.911
Chi 0
17.6041
Chi 1
12.0857
Chi 2
10.978
In Ch I
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20+/m0/s1InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20+/m1/s1
Mol Wt
340.3750000000001
Pmi X
146.104148.563
Cas Id
38276-59-4
Energy
61.0663.01
Sc 3 C
12
Sc 3 P
62
Smiles
C1([H])([H])Oc(c([H])c([C@@]2([H])OC(=C([H])C(=O)C(OC([H])([H])[H])=C3[H])[C@]3(C([H])([H])C([H])=C([H])[H])[C@]2([H])C([H])([H])[H])c([H])c4[H])c4O1CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
Zagreb
140
37 Flag
37
Chi 3 C
1.87383
Chi 3 P
10.1976
Chi V 0
14.2814
Chi V 1
8.29274
Chi V 2
6.55854
C Count
20
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.02185
Mol Log P
3.682100000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.392
Chi 3 Ch
0
Dipole X
-1.90452.43646
Dipole Y
-1.716450.79004
Dipole Z
-0.67733-0.67854
Iac Mean
1.39214
In Ch Ikey
SOLJFAQVSWXZEQ-CFGAKRJMSA-NSOLJFAQVSWXZEQ-NXXCRTJYSA-N
Is Chiral
0
Ob Score
3.2275947473.2275953.22859.9887758959.98877659.989
Suppress
0
Tcm Name
山蒟
Admet Bbb
-0.093
Chi V 3 C
1.03086
Chi V 3 P
5.30021
Es Sum D O
12.205
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
62.6466
Jurs Rasa
0.740760.74126
Jurs Rncg
0.16983
Jurs Rncs
3.202723.31191
Jurs Rpcg
0.21624
Jurs Rpcs
1.462391.51462
Jurs Rpsa
0.258730.25923
Jurs Sasa
517.113519.045
Jurs Tasa
383.061384.751
Jurs Tpsa
134.052134.294
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
87.093987.1523
Shadow Xz
60.713660.7601
Shadow Yz
40.130840.2536
Shadow Nu
2.255292.26664
Tcm Name2
SHAN JU
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/海风藤/Piper kadsura/structure/Burchellin.mol2/TCM_database/2003_3d_all/1017.mol2
Reference
75
Chi V 3 Ch
0
Dipole Mag
2.64972.6518
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
22.374
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4201
Kappa 2 Am
6.03627
Kappa 3 Am
2.43075
Num Hdonors
0
Num Chains
5
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
5.827
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.456
Es Sum Aas N
0
Es Sum D Ch2
3.885
Es Sum Dds N
0
Es Sum Ds Ch
5.296
Es Sum Dss C
0.858
Es Sum S Ch3
3.638
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.205-161.103
Jurs Dpsa 3
67.085367.3159
Jurs Fnsa 1
0.65240.65577
Jurs Fnsa 2
-1.32747-1.33433
Jurs Fnsa 3
-0.10042-0.1007
Jurs Fpsa 1
0.344220.34759
Jurs Fpsa 2
0.334610.33788
Jurs Fpsa 3
0.029030.02927
Jurs Pnsa 1
338.625339.108
Jurs Pnsa 2
-689.016-689.999
Jurs Pnsa 3
-52.0722-52.1223
Jurs Ppsa 1
178.005180.42
Jurs Ppsa 3
15.01315.1936
Jurs Wnsa 1
175.357175.762
Jurs Wnsa 2
-356.807-357.63
Jurs Wnsa 3
-26.9272-27.0538
Jurs Wpsa 1
92.048693.6462
Jurs Wpsa 3
7.763437.88617
Num Pi Bonds
0
Tcm Name En
Hance Pepper
Admet Psa 2 D
53.021
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.903
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.101
Es Sum Sss Nh
0
Es Sum Ssss C
-0.429
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.911
Admet Ext Ppb
-3.38117
Drug Likeness
0.783
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
3
Es Count Dss C
3
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
3.315484.16329
Shadow Xyfrac
0.60790.61121
Shadow Xzfrac
0.58326
Shadow Yzfrac
0.635160.63642
Strain Energy
26.8426.88
Es Count Ss Ch2
2
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
340.131
Molecular Sasa
527.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.321815.3662
Shadow Ylength
9.299969.32992
Shadow Zlength
6.779266.7937
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12CC=C)OC)C3=CC4=C(C=C3)OCO4
Molecular Savol
463.829
Molecule Weight
340.4
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.2806
Admet Solubility
-4.533
Canonical Smiles
CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
Minimized Energy
34.1836.17
Molecular Weight
340.130
Molecular Volume
274.74275.77
Molecular Weight
340.37340.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.252
Admet Ext Hepatotoxic
-3.66415
Admet Unknown Alog P98
0
Molecular Surface Area
335.84
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
10.8164
Fda Maximum Daily Dose (Fdamdd)
0.776
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.6375
Admet Ext Ppb Applicability#Mdpvalue
0.582482
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
13.323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.783