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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10528
- Core Entity Id
- 14864
- Source Entity Count
- 1
- Preferred Name
- Altholactone
- Name En
- Pubchem Id
- 442513
- Smiles Canonical
- C1=CC=C(C=C1)C2C(C3C(O2)C=CC(=O)O3)O
- Molecular Formula
- C13H12O4
- Molecular Weight
- 232.2350
- Inchikey
- ZKIRVBNLJKGIEM-WKSBVSIWSA-N
- Inchi
- InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9690
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7330
- Polar Surface Area
- 55.7600
- Molecular Volume
- 174.5800
- Alogp
- 1.2340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Altholactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Altholactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Altholactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Altholactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
田野哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN YE GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Field Goniothalamus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Altholactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Altholactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
65408-91-5
Role
alias
Source
HERB_v2
Preferred
No
Name
65408-91-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZK
Role
alias
Source
HERB_v2
Preferred
No
Name
C09930
Role
alias
Source
HERB_v2
Preferred
No
Name
C09930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5522
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512401
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512401
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331855
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331855
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
altholactone
Role
alias
Source
TCMBank
Preferred
No
Name
大哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big GoniothaIamus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
田野哥纳香TIAN YE GE NA XIANGField Goniothalamus*(+)-Altholactone(2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one65408-91-5AC1L9CZKC09930CHEBI:5522CHEMBL512401DTXSID90331855Goniothalenol大哥纳香DA GE NA XIANGBig GoniothaIamus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015780HBIN028326
Npass
NPC277788
Tcmid
100825638
Pub Chem
442513
Tcmbank
TCMBANKIN049382TCMBANKIN058327TCMBANKIN013408
Etcm Ingredient
Altholactone
Itcmdb Generated
ITX-INGREDIENT-40128242F547ITX-INGREDIENT-E972BC0EEE1BITX-INGREDIENT-BFF67EABD3BF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.79886
Jy
1.89549
Bic
0.77917
Cic
0.51499
Phi
2.54966
Sic
0.874
Log D
1.234
Sc 0
17
Sc 1
19
Sc 2
27
Alog P
1.234
Chi 0
11.8281
Chi 1
8.25402
Chi 2
7.49892
In Ch I
InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1
Mol Wt
232.235
Pmi X
58.2302
Energy
42.75
Sc 3 C
6
Sc 3 P
37
Smiles
C1=CC=C(C=C1)C2C(C3C(O2)C=CC(=O)O3)O
Zagreb
92
Chi 3 C
1.08662
Chi 3 P
6.49122
Chi V 0
9.02281
Chi V 1
5.52825
Chi V 2
4.18319
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
2.29072
Mol Log P
0.9689999999999999
Sc 3 Ch
0
Alog P Mr
59.982
Chi 3 Ch
0
Dipole X
-1.2562
Dipole Y
5.94601
Dipole Z
-0.21782
Iac Mean
1.43986
In Ch Ikey
ZKIRVBNLJKGIEM-WKSBVSIWSA-N
Is Chiral
0
Tcm Name
田野哥纳香
Admet Bbb
-0.658
Chi V 3 C
0.45558
Chi V 3 P
3.07666
Es Sum D O
11.118
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
3
Hbd Count
1
Iac Total
41.7562
Jurs Rasa
0.66182
Jurs Rncg
0.23118
Jurs Rncs
8.66979
Jurs Rpcg
0.37904
Jurs Rpcs
3.11268
Jurs Rpsa
0.33817
Jurs Sasa
386.108
Jurs Tasa
255.535
Jurs Tpsa
130.573
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
58.6404
Shadow Xz
43.781
Shadow Yz
25.985
Shadow Nu
2.26775
Tcm Name2
TIAN YE GE NA XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/01008.mol2
Reference
658, 3961
Chi V 3 Ch
0
Dipole Mag
6.08116
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
10.119
Es Sum Ss O
10.771
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6506
Kappa 2 Am
4.06965
Kappa 3 Am
1.80086
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.44
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.887
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.976
Es Sum Dss C
-0.429
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
-217.522
Jurs Dpsa 3
56.8633
Jurs Fnsa 1
0.78168
Jurs Fnsa 2
-1.30907
Jurs Fnsa 3
-0.12752
Jurs Fpsa 1
0.21831
Jurs Fpsa 2
0.16446
Jurs Fpsa 3
0.01975
Jurs Pnsa 1
301.815
Jurs Pnsa 2
-505.441
Jurs Pnsa 3
-49.2354
Jurs Ppsa 1
84.2926
Jurs Ppsa 3
7.62784
Jurs Wnsa 1
116.533
Jurs Wnsa 2
-195.154
Jurs Wnsa 3
-19.0102
Jurs Wpsa 1
32.546
Jurs Wpsa 3
2.94516
Num Pi Bonds
0
Tcm Name En
Field Goniothalamus*
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.22
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.234
Admet Ext Ppb
-1.82756
Drug Likeness
0.733
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.75467
Shadow Xyfrac
0.6712
Shadow Xzfrac
0.62981
Shadow Yzfrac
0.67448
Strain Energy
21.58
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.074
Molecular Sasa
391.275
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5555
Shadow Ylength
6.95841
Shadow Zlength
5.53652
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O
Molecular Savol
346.754
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09555
Admet Solubility
-2.273
Canonical Smiles
C1=CC=C(C=C1)C2C(C3C(O2)C=CC(=O)O3)O
Herb Alias Names
Goniothalenol65408-91-5(2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-oneCHEBI:5522CHEMBL512401DTXSID90331855(+)-AltholactoneC09930AC1L9CZK
Minimized Energy
21.17
Molecular Weight
232.070
Molecular Volume
174.58
Molecular Weight
232.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.29
Admet Ext Hepatotoxic
-8.17436
Admet Unknown Alog P98
0
Molecular Surface Area
211.76
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.232
Admet Ext Ppb Applicability#Md
12.2209
Fda Maximum Daily Dose (Fdamdd)
0.855
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3388
Admet Ext Ppb Applicability#Mdpvalue
0.056218
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
9.98922
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011569
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.092143
Quantitative Estimate Of Drug Likeness（Qed）
0.733