ITCMDBv1
IngredientID 15088

Confertin

C15H20O3

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15088
Core Entity Id
19935
Source Entity Count
1
Preferred Name
Confertin
Name En
Pubchem Id
167852
Smiles Canonical
CC1CC2C(CC3(C1CCC3=O)C)C(=C)C(=O)O2
Molecular Formula
C15H20O3
Molecular Weight
248.3220
Inchikey
DCKYPAZZUYXYTC-HBKJAXODSA-N
Inchi
InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp
2.4995
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4880
Polar Surface Area
43.3700
Molecular Volume
209.9100
Alogp
2.5590

Names

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

Name
Confertin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Confertin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Confertin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
confertin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-confertin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-confertin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ar,4as,7as,8s,9ar)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ar,4as,7as,8s,9ar)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
19908-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
19908-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-epiconfertin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-epiconfertin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q69TS
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q69TS
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3856
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3856
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69342
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69342
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1911140
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1911140
Role
alias
Source
itcmdb_public
Preferred
No
Name
白刺果豚草;密花豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CI GUO TUN CAO;MI HUA TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Bur Sage;Denseflower Ragweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-confertin(3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione(3ar,4as,7as,8s,9ar)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione19908-69-18-epiconfertinAC1Q69TSCHEBI:3856CHEBI:69342CHEMBL1911140白刺果豚草;密花豚草BAI CI GUO TUN CAO;MI HUA TUN CAOWhite Bur Sage;Denseflower Ragweed*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021346
Npass
NPC73052
Tcmid
3972
Pub Chem
167852
Tcmbank
TCMBANKIN001720TCMBANKIN051228
Etcm Ingredient
Confertin
Itcmdb Generated
ITX-INGREDIENT-8BD28E61B875ITX-INGREDIENT-284197FF7A7C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57243
Jx
1.94123
Jy
1.99811
Bic
0.78973
Cic
0.59749
Phi
2.53004
Sic
0.85671
Log D
2.559
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.559
Chi 0
13.077
Chi 1
8.43137
Chi 2
8.50385
In Ch I
InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1
Mol Wt
248.3219999999999
Pmi X
101.221
Energy
57.43
Sc 3 C
11
Sc 3 P
46
Smiles
CC1CC2C(CC3(C1CCC3=O)C)C(=C)C(=O)O2
Zagreb
104
Chi 3 C
1.98134
Chi 3 P
7.77341
Chi V 0
11.0697
Chi V 1
6.86309
Chi V 2
6.47841
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.81474
Mol Log P
2.499500000000001
Sc 3 Ch
0
Alog P Mr
67.112
Chi 3 Ch
0
Dipole X
-0.10644
Dipole Y
1.12493
Dipole Z
-1.05396
Iac Mean
1.3059
In Ch Ikey
DCKYPAZZUYXYTC-HBKJAXODSA-N
Is Chiral
0
Tcm Name
白刺果豚草;密花豚草
Admet Bbb
-0.052
Chi V 3 C
1.41082
Chi V 3 P
5.48967
Es Sum D O
23.88
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.71419
Jurs Rncg
0.25028
Jurs Rncs
4.98793
Jurs Rpcg
0.49822
Jurs Rpcs
3.48967
Jurs Rpsa
0.2858
Jurs Sasa
399.393
Jurs Tasa
285.242
Jurs Tpsa
114.15
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
61.2637
Shadow Xz
43.0066
Shadow Yz
36.8507
Shadow Nu
1.72184
Tcm Name2
BAI CI GUO TUN CAO;MI HUA TUN CAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1591.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.54519
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
5.423
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0933
Kappa 2 Am
3.76579
Kappa 3 Am
1.56554
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.87
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.686
Es Sum S Ch3
4.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-261.723
Jurs Dpsa 3
47.0053
Jurs Fnsa 1
0.82765
Jurs Fnsa 2
-1.01974
Jurs Fnsa 3
-0.10828
Jurs Fpsa 1
0.17234
Jurs Fpsa 2
0.09984
Jurs Fpsa 3
0.00942
Jurs Pnsa 1
330.558
Jurs Pnsa 2
-407.277
Jurs Pnsa 3
-43.2424
Jurs Ppsa 1
68.835
Jurs Ppsa 3
3.76292
Jurs Wnsa 1
132.022
Jurs Wnsa 2
-162.663
Jurs Wnsa 3
-17.2707
Jurs Wpsa 1
27.4922
Jurs Wpsa 3
1.50288
Num Pi Bonds
0
Tcm Name En
White Bur Sage;Denseflower Ragweed*
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.319
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.892
Es Sum Sss Nh
0
Es Sum Ssss C
-0.269
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.559
Admet Ext Ppb
2.10546
Drug Likeness
0.488
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.34557
Shadow Xyfrac
0.64032
Shadow Xzfrac
0.63773
Shadow Yzfrac
0.66319
Strain Energy
15.13
Es Count Ss Ch2
4
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
248.141
Molecular Sasa
410.354
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7757
Shadow Ylength
8.87879
Shadow Zlength
6.25822
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2
Molecular Savol
354.668
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09536
Admet Solubility
-4.228
Canonical Smiles
CC1CC2C(CC3(C1CCC3=O)C)C(=C)C(=O)O2
Herb Alias Names
19908-69-18-epiconfertinCHEBI:3856(3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dioneAC1Q69TS(+)-confertin(3ar,4as,7as,8s,9ar)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dioneCHEMBL1911140CHEBI:69342
Minimized Energy
42.3
Molecular Weight
248.140
Molecular Volume
209.91
Molecular Weight
248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.879
Admet Ext Hepatotoxic
-6.22654
Admet Unknown Alog P98
0
Molecular Surface Area
253.18
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
10.6174
Fda Maximum Daily Dose (Fdamdd)
0.784
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.42324
Admet Ext Ppb Applicability#Mdpvalue
0.681669
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
9.61372
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.249589
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.191196
Quantitative Estimate Of Drug Likeness（Qed）
0.488