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Herb: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23432
- Core Entity Id
- 29228
- Source Entity Count
- 1
- Preferred Name
- Kadsurin a
- Name En
- Pubchem Id
- 442885
- Smiles Canonical
- C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O
- Molecular Formula
- C21H24O6
- Molecular Weight
- 372.4170
- Inchikey
- YVRYZXAHRGGELT-MZNUGIIHSA-N
- Inchi
- InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
- Cas Id
- 99340-07-5
- Ob Score
- 56.8250
- Mol Logp
- 3.3259
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7390
- Polar Surface Area
- 63.2200
- Molecular Volume
- 311.1000
- Alogp
- 2.7270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsurin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kadsurin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kadsurin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,3aS,7aR)-5-allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,7-dihydro-2H-benzofuran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
6(2H)-Benzofuranone,2-(1,3-benzodioxol-5- yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3- methyl-5-(2-propenyl)-,(2S,3R,3aS,7aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
99340-07-5
Role
alias
Source
TCMBank
Preferred
No
Name
99340-07-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
99340-07-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DKW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DKW
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DKW
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948266
Role
alias
Source
TCMBank
Preferred
No
Name
C10640
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10640
Role
alias
Source
TCMBank
Preferred
No
Name
C10640
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6098
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6098
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6098
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL37432
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL37432
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL37432
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331992
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331992
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331992
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3436
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3436
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-7963122128
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-668-512
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013719
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04098815
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC04098815
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04098815
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4098815
Role
alias
Source
TCMBank
Preferred
No
Name
kadsurin a
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
海风藤;长梗南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG;CHANG GENG NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kadsura Pepper ;Longpeduncle Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
辛夷Flos Magnoliae(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one(2S,3R,3aS,7aR)-5-allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,7-dihydro-2H-benzofuran-6-one6(2H)-Benzofuranone,2-(1,3-benzodioxol-5- yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3- methyl-5-(2-propenyl)-,(2S,3R,3aS,7aR)-99340-07-5AC1L9DKWAKOS032948266C10640CHEBI:6098CHEMBL37432DTXSID50331992HY-N3436MCULE-7963122128MolPort-006-668-512NP-013719ZINC04098815ZINC40988151.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing海风藤;长梗南五味子HAI FENG TENG;CHANG GENG NAN WU WEI ZIKadsura Pepper ;Longpeduncle Kadsura
Cross References
Trusted external identifiers retained for this final record.
Cas
99340-07-5
Herb
HBIN031725
Npass
NPC15743
Tcmid
12010
Tcmsp
MOL000323
Sym Map
SMIT02947SMIT16143
Pub Chem
442885
Tcmbank
TCMBANKIN044305TCMBANKIN056287
Etcm Ingredient
Kadsurin A
Itcmdb Generated
ITX-INGREDIENT-57CD1F9C003FITX-INGREDIENT-FF68029FB704
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.31044
Jx
1.71668
Jy
1.81626
Bic
0.83375
Cic
0.44444
Phi
4.56428
Sic
0.90652
Log D
2.727
Sc 0
27
Sc 1
30
Sc 2
46
Alog P
2.727
Chi 0
19.2338
Chi 1
12.9983
Chi 2
11.7587
In Ch I
InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
Mol Wt
372.4170000000001
Pmi X
163.225
Cas Id
99340-07-5
Energy
72.19
Sc 3 C
15
Sc 3 P
70
Smiles
c12c(OC([H])([H])O1)c([H])c([H])c([C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@](OC([H])([H])[H])(C([H])=C(C([H])([H])C([H])=C([H])[H])C(=O)C4([H])[H])[C@]4(OC([H])([H])[H])O3)c2[H]
Zagreb
152
37 Flag
37
Chi 3 C
2.23035
Chi 3 P
11.2433
Chi V 0
15.8194
Chi V 1
9.03486
Chi V 2
7.15641
C Count
21
Kappa 1
20.28
Kappa 2
7.67958
Kappa 3
3.05632
Mol Log P
3.325900000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.639
Chi 3 Ch
0
Dipole X
1.76484
Dipole Y
-4.04458
Dipole Z
-2.26455
Iac Mean
1.40208
In Ch Ikey
YVRYZXAHRGGELT-MZNUGIIHSA-N
Is Chiral
0
Ob Score
56.82556.825072756.825073
Suppress
1
Tcm Name
辛夷
Admet Bbb
-0.291
Chi V 3 C
1.13717
Chi V 3 P
5.94025
Es Sum D O
12.684
Es Sum T N
0
E Adj Equ
428.4
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
71.5061
Jurs Rasa
0.79149
Jurs Rncg
0.15344
Jurs Rncs
1.08512
Jurs Rpcg
0.18091
Jurs Rpcs
0
Jurs Rpsa
0.2085
Jurs Sasa
564.228
Jurs Tasa
446.582
Jurs Tpsa
117.646
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
87.4235
Shadow Xz
68.9175
Shadow Yz
45.9499
Shadow Nu
2.18195
Tcm Name2
HAI FENG TENG;CHANG GENG NAN WU WEI ZI
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/kadsurin A.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.95998
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
29.143
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5295
Kappa 2 Am
6.6508
Kappa 3 Am
2.55635
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
5.747
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.336
Es Sum Aas N
0
Es Sum D Ch2
3.753
Es Sum Dds N
0
Es Sum Ds Ch
3.601
Es Sum Dss C
0.67
Es Sum S Ch3
5.243
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-159.431
Jurs Dpsa 3
66.8565
Jurs Fnsa 1
0.64128
Jurs Fnsa 2
-1.53806
Jurs Fnsa 3
-0.09098
Jurs Fpsa 1
0.35871
Jurs Fpsa 2
0.41456
Jurs Fpsa 3
0.02751
Jurs Pnsa 1
361.829
Jurs Pnsa 2
-867.814
Jurs Pnsa 3
-51.3314
Jurs Ppsa 1
202.399
Jurs Ppsa 3
15.5251
Jurs Wnsa 1
204.154
Jurs Wnsa 2
-489.646
Jurs Wnsa 3
-28.9626
Jurs Wpsa 1
114.199
Jurs Wpsa 3
8.75971
Num Pi Bonds
0
Tcm Name En
Flos Magnoliae
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
0.805
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.429
Es Sum Sss Nh
0
Es Sum Ssss C
-2.057
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.727
Admet Ext Ppb
3.41172
Drug Likeness
0.739
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
4.22758
Shadow Xyfrac
0.6001
Shadow Xzfrac
0.53357
Shadow Yzfrac
0.68822
Strain Energy
32.51
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
372.157
Molecular Sasa
561.148
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7876
Shadow Ylength
8.67779
Shadow Zlength
7.69383
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Molecular Savol
489.989
Molecule Weight
372.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.400722
Admet Solubility
-4.412
Canonical Smiles
CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Herb Alias Names
99340-07-5CHEMBL37432CHEBI:6098(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-oneC10640AC1L9DKWDTXSID50331992HY-N3436ZINC04098815
Minimized Energy
39.68
Molecular Weight
372.160
Molecular Volume
311.1
Molecular Weight
372.412
Molecule Formula
C21H24O6
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
Link Ingredient Id
2947.0
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
-3.867
Admet Ext Hepatotoxic
-4.80862
Admet Unknown Alog P98
0
Molecular Surface Area
374.95
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
0.131
Admet Ext Ppb Applicability#Md
12.4981
Fda Maximum Daily Dose (Fdamdd)
0.468
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.6508
Admet Ext Ppb Applicability#Mdpvalue
0.026902
Molecular Fractional Polar Surface Area
0.168
Admet Ext Hepatotoxic Applicability#Md
13.111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.739