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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37947
- Core Entity Id
- 60549
- Source Entity Count
- 1
- Preferred Name
- 12alpha-hydroxydolineone
- Name En
- Pubchem Id
- 185648
- Smiles Canonical
- C1C2C(C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
- Molecular Formula
- C19H12O7
- Molecular Weight
- 352.2980
- Inchikey
- HLEAVDSSZUIWQI-IEBWSBKVSA-N
- Inchi
- InChI=1S/C19H12O7/c20-18-10-3-9-1-2-22-12(9)5-13(10)26-17-7-23-14-6-16-15(24-8-25-16)4-11(14)19(17,18)21/h1-6,17,21H,7-8H2/t17-,19-/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3854
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6650
- Polar Surface Area
- 87.3600
- Molecular Volume
- 247.6400
- Alogp
- 2.2840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-alpha-Hydroxydolineone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12alpha-hydroxydolineone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12alpha-hydroxydolineone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12alpha-hydroxydolineone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dioxolo(4,5-g)furo(3',2':6,7)(1)benzopyrano(2,3-c)(1)benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, cis-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dioxolo(4,5-g)furo(3',2':6,7)(1)benzopyrano(2,3-c)(1)benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, cis-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, (6aR,13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, (6aR,13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
12α-hydroxydolineone
Role
alias
Source
TCMBank
Preferred
No
Name
13a-Hydroxy-6a,13a-dihydro-2H-[1,3]dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13a-Hydroxy-6a,13a-dihydro-2H-[1,3]dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
28617-71-2
Role
alias
Source
HERB_v2
Preferred
No
Name
28617-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90951279
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90951279
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-12a-Hydroxydolineone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-12a-Hydroxydolineone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-alpha-Hydroxydolineone1,3-Dioxolo(4,5-g)furo(3',2':6,7)(1)benzopyrano(2,3-c)(1)benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, cis-(+)-1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, (6aR,13aR)-12α-hydroxydolineone13a-Hydroxy-6a,13a-dihydro-2H-[1,3]dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one28617-71-2DTXSID90951279cis-12a-Hydroxydolineone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000706
Tcmid
1005831186
Pub Chem
185648
Tcmbank
TCMBANKIN045957
Etcm Ingredient
12-alpha-Hydroxydolineone
Itcmdb Generated
ITX-INGREDIENT-012C6FB43564
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82525
Jx
1.50502
Jy
1.59623
Bic
0.71877
Cic
0.87518
Phi
2.68866
Sic
0.8138
Log D
2.284
Sc 0
26
Sc 1
31
Sc 2
49
Alog P
2.284
Chi 0
17.4659
Chi 1
12.642
Chi 2
12.3001
In Ch I
InChI=1S/C19H12O7/c20-18-10-3-9-1-2-22-12(9)5-13(10)26-17-7-23-14-6-16-15(24-8-25-16)4-11(14)19(17,18)21/h1-6,17,21H,7-8H2/t17-,19-/m1/s1
Mol Wt
352.298
Pmi X
131.912
Energy
84.17
Sc 3 C
14
Sc 3 P
75
Smiles
C1C2C(C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
Zagreb
160
Chi 3 C
2.16116
Chi 3 P
11.9253
Chi V 0
13.3524
Chi V 1
8.16411
Chi V 2
6.52142
Kappa 1
16.9095
Kappa 2
5.9975
Kappa 3
2.3552
Mol Log P
2.3854
Sc 3 Ch
0
Alog P Mr
85.752
Chi 3 Ch
0
Dipole X
-0.10187
Dipole Y
-1.57352
Dipole Z
-1.88035
Iac Mean
1.47472
In Ch Ikey
HLEAVDSSZUIWQI-IEBWSBKVSA-N
Is Chiral
0
Admet Bbb
-0.815
Chi V 3 C
0.91383
Chi V 3 P
5.15622
Es Sum D O
13.312
Es Sum T N
0
E Adj Equ
456.698
E Adj Mag
648.242
Hba Count
6
Hbd Count
0
Iac Total
56.0396
Jurs Rasa
0.6416
Jurs Rncg
0.15732
Jurs Rncs
4.95595
Jurs Rpcg
0.14781
Jurs Rpcs
0.53551
Jurs Rpsa
0.35839
Jurs Sasa
484.857
Jurs Tasa
311.086
Jurs Tpsa
173.771
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
87.6701
Shadow Xz
52.8498
Shadow Yz
28.9976
Shadow Nu
2.94602
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4046.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.45397
Es Sum Aa N
0
Es Sum Aa O
5.371
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.438
Es Sum Ss O
22.391
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.602
Kappa 2 Am
4.78739
Kappa 3 Am
1.79254
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.861
Es Sum Aa Nh
0
Es Sum Aaa C
1.378
Es Sum Aas C
2.377
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.435
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-1.80433
Jurs Dpsa 3
75.9219
Jurs Fnsa 1
0.50186
Jurs Fnsa 2
-1.19404
Jurs Fnsa 3
-0.11935
Jurs Fpsa 1
0.49813
Jurs Fpsa 2
0.68754
Jurs Fpsa 3
0.03723
Jurs Pnsa 1
243.331
Jurs Pnsa 2
-578.934
Jurs Pnsa 3
-57.8662
Jurs Ppsa 1
241.526
Jurs Ppsa 3
18.0557
Jurs Wnsa 1
117.98
Jurs Wnsa 2
-280.7
Jurs Wnsa 3
-28.0568
Jurs Wpsa 1
117.106
Jurs Wpsa 3
8.7544
Num Pi Bonds
0
Admet Psa 2 D
86.39
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.121
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.873
Es Sum Sss Nh
0
Es Sum Ssss C
-1.863
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.284
Admet Ext Ppb
0.378321
Drug Likeness
0.665
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
29
Organic Count
26
Rad Of Gyration
4.09195
Shadow Xyfrac
0.66244
Shadow Xzfrac
0.62447
Shadow Yzfrac
0.6455
Strain Energy
47.36
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
352.058
Molecular Sasa
491.651
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.79
Shadow Ylength
8.3814
Shadow Zlength
5.35977
Admet Bbb Level
3
Isomeric Smiles
C1[C@@H]2[C@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
Molecular Savol
440.138
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.61299
Admet Solubility
-4.705
Canonical Smiles
C1C2C(C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
Herb Alias Names
28617-71-2cis-12a-HydroxydolineoneDTXSID909512791,3-Dioxolo(4,5-g)furo(3',2':6,7)(1)benzopyrano(2,3-c)(1)benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, cis-(+)-1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-, (6aR,13aR)-13a-Hydroxy-6a,13a-dihydro-2H-[1,3]dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one
Minimized Energy
36.81
Molecular Weight
352.060
Molecular Volume
247.64
Molecular Weight
352.294
Num Macro Chains
0
Molecular Formula
C19H12O7
Molecular Formula
C19H12O7
Molecular Formula
C19H12O7
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
119.854
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.868
Admet Ext Hepatotoxic
1.20978
Admet Unknown Alog P98
0
Molecular Surface Area
294.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
87.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
12.7872
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5257
Admet Ext Ppb Applicability#Mdpvalue
0.011307
Molecular Fractional Polar Surface Area
0.296
Admet Ext Hepatotoxic Applicability#Md
12.729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.665