ITCMDBv1
IngredientID 5202

Paeonilactone a

C10H14O4

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Herb: 9Ingredient: 1Target: 9Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5202
Core Entity Id
8969
Source Entity Count
1
Preferred Name
Paeonilactone a
Name En
Pubchem Id
10081437
Smiles Canonical
CC1C2CC(=O)C(CC2OC1=O)(C)O
Molecular Formula
C10H14O4
Molecular Weight
198.2180
Inchikey
NODZICYHUGDVAM-IBNKKVAHSA-N
Inchi
InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]2CC(=O)[C@@](C[C@H]2OC1=O)(C)O
Cas Id
98751-79-2
Ob Score
104.9420
Mol Logp
0.2780
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5680
Polar Surface Area
63.6000
Molecular Volume
161.5500
Alogp
0.0210

Names

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

Name
(3R,3Ar,6S,7Ar)-6-Hydroxy-3,6-Dimethyl-3A,4,7,7A-Tetrahydro-3H-Benzofuran-2,5-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeoni-Lactone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,3Ar,6S,7Ar)-6-Hydroxy-3,6-Dimethyl-3A,4,7,7A-Tetrahydro-3H-Benzofuran-2,5-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-benzofuran-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonilactone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeonilactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paeonilactone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Paeonilactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonilactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
BAI SHAO; BAI SHAO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Paeonilactone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3aalpha,6,7,7aalpha-Tetrahydro-6alpha-hydroxy-3alpha,6-dimethylbenzofuran-2,5(3H,4H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3aalpha,6,7,7aalpha-Tetrahydro-6alpha-hydroxy-3alpha,6-dimethylbenzofuran-2,5(3H,4H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-benzofuran-2,5-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,6S,7aR)-Tetrahydro-6-hydroxy-3,6-dimethyl-2,5(3H,4H)-benzofurandione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR,6S,7aR)-Tetrahydro-6-hydroxy-3,6-dimethyl-2,5(3H,4H)-benzofurandione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-3,6-dimethyl-, (3R,3aR,6S,7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-3,6-dimethyl-, (3R,3aR,6S,7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
98751-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
98751-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
LQV4N956WD
Role
alias
Source
HERB_v2
Preferred
No
Name
LQV4N956WD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paeonilactone A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LQV4N956WD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LQV4N956WD
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,3Ar,6S,7Ar)-6-Hydroxy-3,6-Dimethyl-3A,4,7,7A-Tetrahydro-3H-Benzofuran-2,5-DionePaeoni-Lactone ABAI SHAO; BAI SHAO YAO(-)-Paeonilactone A(3R)-3aalpha,6,7,7aalpha-Tetrahydro-6alpha-hydroxy-3alpha,6-dimethylbenzofuran-2,5(3H,4H)-dione(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-benzofuran-2,5-quinone(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dione(3R,3aR,6S,7aR)-Tetrahydro-6-hydroxy-3,6-dimethyl-2,5(3H,4H)-benzofurandione2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-3,6-dimethyl-, (3R,3aR,6S,7aR)-98751-79-2LQV4N956WDUNII-LQV4N956WD

Cross References

Trusted external identifiers retained for this final record.

Cas
98751-79-2
Herb
HBIN009505HBIN038610HBIN038611
Npass
NPC147722
Tcmid
1651534481
Tcmsp
MOL001934
Sym Map
SMIT04271SMIT17078SMIT25978
Pub Chem
1008143710821789
Tcmbank
TCMBANKIN007945TCMBANKIN011359TCMBANKIN025976TCMBANKIN053795
Etcm Ingredient
Paeonilactone ApaeonilactoneA
Itcmdb Generated
ITX-INGREDIENT-1187E63CB567ITX-INGREDIENT-4636B602D3ABITX-INGREDIENT-67F7387C9C2CITX-INGREDIENT-DF857C4DDBB1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.182
Jx
2.13257
Jy
2.24432
Bic
0.77847
Cic
0.62534
Phi
2.01143
Sic
0.83575
Log D
0.021
Sc 0
14
Sc 1
15
Sc 2
24
Type
Other ingredients
Alog P
0.021
Chi 0
10.5081
Chi 1
6.41552
Chi 2
6.82549
In Ch I
InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1
Mol Wt
198.218
Pmi X
55.4886
Cas Id
98751-79-2
Energy
22.06
Sc 3 C
9
Sc 3 P
31
Smiles
CC1C2CC(=O)C(CC2OC1=O)(C)O[C@]12([H])[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C(=O)C2([H])[H]
Zagreb
78
Chi 3 C
1.9855
Chi 3 P
5.60101
Chi V 0
8.31822
Chi V 1
4.87797
Chi V 2
4.53314
Kappa 1
10.5155
Kappa 2
3.25
Kappa 3
1.64828
Mol Log P
0.2779999999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
47.898
Chi 3 Ch
0
Dipole X
-0.88709
Dipole Y
-2.00629
Dipole Z
-2.01393
Iac Mean
1.43156
In Ch Ikey
NODZICYHUGDVAM-IBNKKVAHSA-N
Is Chiral
0
Ob Score
104.942104.94216104.9421603
Suppress
0
Tcm Name
白芍; 白芍药
Admet Bbb
-1.166
Chi V 3 C
1.045
Chi V 3 P
3.37954
Es Sum D O
22.736
Es Sum T N
0
E Adj Equ
168.256
E Adj Mag
268.078
Hba Count
3
Hbd Count
0
Iac Total
40.0837
Jurs Rasa
0.53287
Jurs Rncg
0.28561
Jurs Rncs
11.3843
Jurs Rpcg
0.37579
Jurs Rpcs
2.81371
Jurs Rpsa
0.46712
Jurs Sasa
343.113
Jurs Tasa
182.835
Jurs Tpsa
160.278
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
46.9681
Shadow Xz
37.0118
Shadow Yz
28.0738
Shadow Nu
1.64682
Tcm Name2
BAI SHAO; BAI SHAO YAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/6582.mol2
Reference
1544
Chi V 3 Ch
0
Dipole Mag
2.97791
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
9.721
Es Sum Ss O
5.11
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.80133
Kappa 2 Am
2.87308
Kappa 3 Am
1.42064
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.422
Es Sum S Ch3
3.266
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-171.629
Jurs Dpsa 3
56.1205
Jurs Fnsa 1
0.7501
Jurs Fnsa 2
-1.00391
Jurs Fnsa 3
-0.15149
Jurs Fpsa 1
0.24989
Jurs Fpsa 2
0.17576
Jurs Fpsa 3
0.01207
Jurs Pnsa 1
257.371
Jurs Pnsa 2
-344.454
Jurs Pnsa 3
-51.9774
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
4.14318
Jurs Wnsa 1
88.3074
Jurs Wnsa 2
-118.187
Jurs Wnsa 3
-17.8341
Jurs Wpsa 1
29.4191
Jurs Wpsa 3
1.42157
Num Pi Bonds
0
Tcm Name En
Common Peony
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.497
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.514
Es Sum Sss Nh
0
Es Sum Ssss C
-1.314
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.021
Admet Ext Ppb
-5.48026
Drug Likeness
0.568
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
0
Es Count Dds N
0
Es Count Ds Ch
0
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
1.76532
Shadow Xyfrac
0.71964
Shadow Xzfrac
0.6875
Shadow Yzfrac
0.70837
Strain Energy
8.7
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
198.089
Molecular Sasa
340.138
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.41581
Shadow Ylength
6.93151
Shadow Zlength
5.71754
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1[C@H]2CC(=O)[C@@](C[C@H]2OC1=O)(C)O
Molecular Savol
295.831
Molecule Weight
198.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.80417
Admet Solubility
-1.124
Canonical Smiles
CC1C2CC(=O)C(CC2OC1=O)(C)O
Herb Alias Names
Paeonilactone A98751-79-2(-)-Paeonilactone ALQV4N956WD(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione(3R,3aR,6S,7aR)-Tetrahydro-6-hydroxy-3,6-dimethyl-2,5(3H,4H)-benzofurandione2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-3,6-dimethyl-, (3R,3aR,6S,7aR)-(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dionepaeonilactone-AUNII-LQV4N956WD
Minimized Energy
13.36
Molecular Weight
198.090
Molecular Volume
161.55
Molecular Weight
198.216198.22198.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.93
Admet Ext Hepatotoxic
-3.36222
Admet Unknown Alog P98
0
Molecular Surface Area
199.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.328
Admet Ext Ppb Applicability#Md
12.0348
Fda Maximum Daily Dose (Fdamdd)
0.1680.355
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.53334
Admet Ext Ppb Applicability#Mdpvalue
0.087555
Molecular Fractional Polar Surface Area
0.318
Admet Ext Hepatotoxic Applicability#Md
7.98379
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.573707
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.890409
Quantitative Estimate Of Drug Likeness（Qed）
0.568