ITCMDBv1
IngredientID 28924

Paeoniflorgenone

C17H18O6

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Herb: 8Ingredient: 1Target: 3Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28924
Core Entity Id
35334
Source Entity Count
1
Preferred Name
Paeoniflorgenone
Name En
Pubchem Id
133475
Smiles Canonical
COc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
Molecular Formula
C17H18O6
Molecular Weight
318.3250
Inchikey
BANPEMKDTXIFRE-GEWOQGKUSA-N
Inchi
InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1
Isomeric Smiles
C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O
Cas Id
80454-42-8
Ob Score
65.3340
Mol Logp
1.2725
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8450
Polar Surface Area
97.6300
Molecular Volume
221.2300
Alogp
2.0530

Names

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

Name
Paeoniflorgenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorgenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorgenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeoniflorgenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeoniflorigenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeoniflorigenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paeoniflorigenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorigenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paeoniflorgenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paeoniflorgenone;Paeoniflorigenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
paeoniflorigenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牡丹皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia suffruticosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Paeoniflorigenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Paeoniflorigenone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Benzodioxin-2(3H)-one, 6,8-dimethoxy-3-(1-methylethylidene)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-dimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
80453-42-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
80454-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
80454-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4IF4
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17453
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17453
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132788
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132788
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023298
Role
alias
Source
HERB_v2
Preferred
No
Name
Caleteucrin
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10230336
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N3119
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3119
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093954
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093954
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Paeoniflorigenonepaeoniflorgenone;Paeoniflorigenone牡丹皮Paeonia suffruticosa(+)-Paeoniflorigenone1,4-Benzodioxin-2(3H)-one, 6,8-dimethoxy-3-(1-methylethylidene)-5,7-dimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one80453-42-580454-42-8AC1L4IF4C17453CHEBI:132788CS-0023298CaleteucrinDTXSID10230336HY-N3119NS00093954[(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate[(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
80454-42-8
Herb
HBIN038604HBIN038605
Npass
NPC261435
Tcmid
16513
Tcmsp
MOL001918MOL007016
Sym Map
SMIT00344SMIT08533
Tcm Id
2081
Pub Chem
133475133561916137705375221169865113647170698143
Tcmbank
TCMBANKIN006953TCMBANKIN060069
Etcm Ingredient
Paeoniflorigenonepaeoniflorgenone
Itcmdb Generated
ITX-INGREDIENT-74B205D24549ITX-INGREDIENT-87B66B1B054EITX-INGREDIENT-A0BA34D133F8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.38162
Jx
1.78688
Jy
1.88728
Bic
0.66195
Cic
1.14194
Phi
3.77756
Sic
0.74755
Log D
2.15
Sc 0
23
Sc 1
25
Sc 2
35
Type
Other ingredients
Alog P
2.053
Chi 0
16.397
Chi 1
11.0629
Chi 2
10.0589
In Ch I
InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12?,15-,16+,17-/m1/s1
Mol Wt
318.325
Pmi X
66.5762
Cas Id
80454-42-8
Energy
48.09
Sc 3 C
8
Sc 3 P
45
Smiles
C1(=O)\C(=C([H])/c2oc(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c([H])c2[H])\C(=O)N([H])C(=O)N1[H]CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)O
Zagreb
120
37 Flag
37
Chi 3 C
1.63774
Chi 3 P
8.33282
Chi V 0
12.0827
Chi V 1
6.69239
Chi V 2
4.7259
C Count
16
Kappa 1
17.8112
Kappa 2
7.92
Kappa 3
4.34567
Mol Log P
1.2725
N Count
2
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.989
Chi 3 Ch
0
Dipole X
-1.52793
Dipole Y
10.8384
Dipole Z
-0.00033
Iac Mean
1.68273
In Ch Ikey
BANPEMKDTXIFRE-GEWOQGKUSA-NBANPEMKDTXIFRE-LQPBRMSDSA-N
Is Chiral
0
Ob Score
65.33465.334113187.59387.5931208487.593121;65.334113
Suppress
0
Tcm Name
牡丹皮
Admet Bbb
-0.966
Chi V 3 C
0.5036
Chi V 3 P
3.23129
Es Sum D O
34.298
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
5
Hbd Count
2
Iac Total
58.8957
Jurs Rasa
0.5252
Jurs Rncg
0.16204
Jurs Rncs
3.75038
Jurs Rpcg
0.25502
Jurs Rpcs
2.9566
Jurs Rpsa
0.47479
Jurs Sasa
497.118
Jurs Tasa
261.09
Jurs Tpsa
236.028
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.0311
Shadow Xz
51.874
Shadow Yz
19.9899
Shadow Nu
5.34009
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/牡丹皮/structure/paeoniflorigenone.mol2
Chi V 3 Ch
0
Dipole Mag
10.9455
Es Sum Aa N
0
Es Sum Aa O
5.607
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.086
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.735
Kappa 2 Am
5.89643
Kappa 3 Am
3.04063
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
10.592
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.281
Es Sum Dss C
-2.558
Es Sum S Ch3
1.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.994
Es Sum Sss N
0
Jurs Dpsa 1
-245.448
Jurs Dpsa 3
74.8974
Jurs Fnsa 1
0.74687
Jurs Fnsa 2
-1.61013
Jurs Fnsa 3
-0.12395
Jurs Fpsa 1
0.25312
Jurs Fpsa 2
0.30915
Jurs Fpsa 3
0.02671
Jurs Pnsa 1
371.283
Jurs Pnsa 2
-800.422
Jurs Pnsa 3
-61.6177
Jurs Ppsa 1
125.835
Jurs Ppsa 3
13.2797
Jurs Wnsa 1
184.572
Jurs Wnsa 2
-397.905
Jurs Wnsa 3
-30.6313
Jurs Wpsa 1
62.5549
Jurs Wpsa 3
6.60156
Num Pi Bonds
0
Tcm Name En
Paeonia suffruticosa
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
99.007
Es Count Aa N
0
Es Count Aa O
1
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.442
Admet Ext Ppb
-8.57812
Drug Likeness
0.845
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
4.32683
Shadow Xyfrac
0.62947
Shadow Xzfrac
0.84004
Shadow Yzfrac
0.77207
Strain Energy
26.14
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
312.075
Molecular Sasa
497.478
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1592
Shadow Ylength
7.61377
Shadow Zlength
3.40054
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
3
Isomeric Smiles
C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)OC[C@]12CC(=O)[C@@H]3C[C@]1(O[C@H](C3COC(=O)C4=CC=CC=C4)O2)O
Molecular Savol
444.954
Molecule Weight
318.35
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.82878
Admet Solubility
-4.204
Canonical Smiles
CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)O
Minimized Energy
21.95
Molecular Weight
318.110
Molecular Volume
221.23
Molecular Weight
312.277318.32
Molecule Formula
C17H18O6
Num Macro Chains
0
Molecular Formula
C17H18O6
Molecular Formula
C16H12N2O5C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
150.113
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.554
Admet Ext Hepatotoxic
4.37512
Admet Unknown Alog P98
0
Molecular Surface Area
299.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
97.63
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
10.009
Fda Maximum Daily Dose (Fdamdd)
0.0220.075
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2325
Admet Ext Ppb Applicability#Mdpvalue
0.902507
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
8.63192
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.082411
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.642725
Quantitative Estimate Of Drug Likeness（Qed）
0.845