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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23422
- Core Entity Id
- 29217
- Source Entity Count
- 1
- Preferred Name
- Kadsurenin b
- Name En
- Pubchem Id
- 162937219
- Smiles Canonical
- CC1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- ARFBOYDNJXQGTO-MZERNFPUSA-N
- Inchi
- InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16+,17-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- 27.0900
- Mol Logp
- 2.5961
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8520
- Polar Surface Area
- 64.9900
- Molecular Volume
- 284.0000
- Alogp
- 2.4680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsurenin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsurenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kadsurenin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsurenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsurenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX8S
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229148
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0889851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0889851
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11920
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11920
Role
alias
Source
HERB_v2
Preferred
No
Name
kadsurenin b
Role
alias
Source
TCMBank
Preferred
No
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kadsura Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one(6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-oneAC1NSX8SCHEBI:229148CS-0889851HY-N11920海风藤HAI FENG TENGKadsura Pepper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031713
Npass
NPC207310
Tcmid
12002
Tcmsp
MOL000317
Sym Map
SMIT02941SMIT16138
Tcm Id
3254
Pub Chem
162937219
Tcmbank
TCMBANKIN001873TCMBANKIN051006
Etcm Ingredient
Kadsurenin B
Itcmdb Generated
ITX-INGREDIENT-530AE14FBEDCITX-INGREDIENT-08C8C7DCAB41
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16385
Jx
1.75597
Jy
1.82839
Bic
0.81845
Cic
0.47999
Phi
3.92213
Sic
0.89663
Log D
2.468
Sc 0
25
Sc 1
28
Sc 2
43
Alog P
2.468
Chi 0
17.7672
Chi 1
12.03
Chi 2
10.955
In Ch I
InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16+,17-,19-,20+/m1/s1
Mol Wt
342.3910000000001
Pmi X
170.25
Energy
73.39
Sc 3 C
13
Sc 3 P
66
Smiles
CC1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4
Zagreb
142
Chi 3 C
1.93904
Chi 3 P
10.598
Chi V 0
14.3977
Chi V 1
8.52777
Chi V 2
6.98208
Kappa 1
18.3673
Kappa 2
6.86641
Kappa 3
2.66666
Mol Log P
2.596100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.633
Chi 3 Ch
0
Dipole X
2.43528
Dipole Y
-3.48292
Dipole Z
0.59683
Iac Mean
1.38106
In Ch Ikey
ARFBOYDNJXQGTO-MZERNFPUSA-N
Is Chiral
0
Ob Score
27.0927.09006227.09006206
Suppress
1
Tcm Name
海风藤
Admet Bbb
-0.418
Chi V 3 C
1.10906
Chi V 3 P
5.95806
Es Sum D O
13.017
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
4
Hbd Count
1
Iac Total
64.91
Jurs Rasa
0.7515
Jurs Rncg
0.18192
Jurs Rncs
5.88673
Jurs Rpcg
0.19359
Jurs Rpcs
0.70137
Jurs Rpsa
0.24849
Jurs Sasa
520.008
Jurs Tasa
390.789
Jurs Tpsa
129.218
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
83.958
Shadow Xz
61.5982
Shadow Yz
42.8692
Shadow Nu
2.14217
Tcm Name2
HAI FENG TENG
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4643.mol2
Reference
930
Chi V 3 Ch
0
Dipole Mag
4.29156
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
10.939
Es Sum Ss O
16.654
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6663
Kappa 2 Am
5.88335
Kappa 3 Am
2.20026
Num Hdonors
1
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
5.729
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.344
Es Sum Aas N
0
Es Sum D Ch2
3.736
Es Sum Dds N
0
Es Sum Ds Ch
3.528
Es Sum Dss C
0.647
Es Sum S Ch3
3.624
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.244
Jurs Dpsa 3
71.208
Jurs Fnsa 1
0.71946
Jurs Fnsa 2
-1.53819
Jurs Fnsa 3
-0.11107
Jurs Fpsa 1
0.28053
Jurs Fpsa 2
0.23893
Jurs Fpsa 3
0.02587
Jurs Pnsa 1
374.126
Jurs Pnsa 2
-799.866
Jurs Pnsa 3
-57.7533
Jurs Ppsa 1
145.882
Jurs Ppsa 3
13.4547
Jurs Wnsa 1
194.548
Jurs Wnsa 2
-415.936
Jurs Wnsa 3
-30.0322
Jurs Wpsa 1
75.8597
Jurs Wpsa 3
6.99655
Num Pi Bonds
0
Tcm Name En
Kadsura Pepper
Admet Psa 2 D
64.906
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.685
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.627
Es Sum Sss Nh
0
Es Sum Ssss C
-0.864
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.468
Admet Ext Ppb
3.7811
Drug Likeness
0.852
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
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
22
Num Ring Bonds
19
Organic Count
25
Rad Of Gyration
3.7881
Shadow Xyfrac
0.55722
Shadow Xzfrac
0.53882
Shadow Yzfrac
0.60948
Strain Energy
29.55
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
342.147
Molecular Sasa
520.153
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6489
Shadow Ylength
9.6283
Shadow Zlength
7.30518
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4
Molecular Savol
455.494
Molecule Weight
342.42
Num Atom Classes
25
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.50891
Admet Solubility
-3.828
Canonical Smiles
CC1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4
Herb Alias Names
CHEBI:229148HY-N11920CS-0889851(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
Minimized Energy
43.84
Molecular Weight
342.150
Molecular Volume
284
Molecular Weight
342.42
Molecule Formula
C20H22O5
Num Macro Chains
0
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
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
Link Ingredient Id
2941.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.773
Admet Ext Hepatotoxic
-1.61274
Admet Unknown Alog P98
0
Molecular Surface Area
335.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
12.0804
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.8039
Admet Ext Ppb Applicability#Mdpvalue
0.078851
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
13.7387
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.852