ITCMDBv1
IngredientID 27081

Nagilactone a

C19H24O6

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27081
Core Entity Id
33288
Source Entity Count
1
Preferred Name
Nagilactone a
Name En
Pubchem Id
3084328
Smiles Canonical
CC(C)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Molecular Formula
C19H24O6
Molecular Weight
348.3950
Inchikey
IPVNWFZBGGPURL-ZVXCOOMCSA-N
Inchi
InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16+,18+,19+/m1/s1
Isomeric Smiles
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Cas Id
Ob Score
Mol Logp
1.7705
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7510
Polar Surface Area
93.0600
Molecular Volume
285.7100
Alogp
1.4460

Names

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

Name
Nagilactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nagilactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nagilactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nagilactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,6alpha-dihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,6alpha-dihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
19891-50-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19891-50-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,6-dihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,6-dihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4213981
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4213981
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9096157
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9096157
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40173666
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40173666
Role
alias
Source
itcmdb_public
Preferred
No
Name
多穗罗汉松实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI LUO HAN SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Podocarpus Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,6alpha-dihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione(1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione19891-50-04H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,6-dihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-CHEMBL4213981DTXCID9096157DTXSID40173666多穗罗汉松实DUO SUI LUO HAN SONG SHIManyspike Podocarpus Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036277
Npass
NPC247031
Tcmid
15221
Tcm Id
232302440
Pub Chem
3084328
Tcmbank
TCMBANKIN022029TCMBANKIN054082
Etcm Ingredient
Nagilactone A
Itcmdb Generated
ITX-INGREDIENT-A5D61989A4F8ITX-INGREDIENT-BD949C53CB97

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16385
Jx
1.93413
Jy
2.01856
Bic
0.83277
Cic
0.47999
Phi
3.48641
Sic
0.89663
Log D
1.446
Sc 0
25
Sc 1
28
Sc 2
47
Alog P
1.446
Chi 0
18.309
Chi 1
11.6188
Chi 2
12.1173
In Ch I
InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16+,18+,19+/m1/s1
Mol Wt
348.395
Pmi X
204.622
Energy
65.37
Sc 3 C
18
Sc 3 P
72
Smiles
CC(C)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Zagreb
150
Chi 3 C
3.09615
Chi 3 P
10.9657
Chi V 0
14.9057
Chi V 1
8.87661
Chi V 2
8.4588
Kappa 1
18.3673
Kappa 2
5.74739
Kappa 3
2.24074
Mol Log P
1.7705
Sc 3 Ch
0
Alog P Mr
89.484
Chi 3 Ch
0
Dipole X
0.73526
Dipole Y
1.6514
Dipole Z
-1.84318
Iac Mean
1.40533
In Ch Ikey
IPVNWFZBGGPURL-ZVXCOOMCSA-N
Is Chiral
0
Tcm Name
多穗罗汉松实
Admet Bbb
-1.196
Chi V 3 C
2.07541
Chi V 3 P
6.73982
Es Sum D O
24.795
Es Sum T N
0
E Adj Equ
414.789
E Adj Mag
616.131
Hba Count
4
Hbd Count
2
Iac Total
68.8613
Jurs Rasa
0.60715
Jurs Rncg
0.17882
Jurs Rncs
6.20794
Jurs Rpcg
0.28045
Jurs Rpcs
2.70946
Jurs Rpsa
0.39284
Jurs Sasa
486.907
Jurs Tasa
295.628
Jurs Tpsa
191.279
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
78.9261
Shadow Xz
54.1702
Shadow Yz
41.183
Shadow Nu
1.91083
Tcm Name2
DUO SUI LUO HAN SONG SHI
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6125.mol2
Reference
5, 658,1521,5505
Chi V 3 Ch
0
Dipole Mag
2.58167
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
21.919
Es Sum Ss O
10.998
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0928
Kappa 2 Am
5.09923
Kappa 3 Am
1.93719
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
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
1.373
Es Sum Dss C
0.656
Es Sum S Ch3
7.475
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.475
Jurs Dpsa 3
73.9654
Jurs Fnsa 1
0.85168
Jurs Fnsa 2
-1.86783
Jurs Fnsa 3
-0.1381
Jurs Fpsa 1
0.14831
Jurs Fpsa 2
0.15359
Jurs Fpsa 3
0.01381
Jurs Pnsa 1
414.691
Jurs Pnsa 2
-909.455
Jurs Pnsa 3
-67.2393
Jurs Ppsa 1
72.2163
Jurs Ppsa 3
6.72608
Jurs Wnsa 1
201.916
Jurs Wnsa 2
-442.82
Jurs Wnsa 3
-32.7393
Jurs Wpsa 1
35.1626
Jurs Wpsa 3
3.27497
Num Pi Bonds
0
Tcm Name En
Manyspike Podocarpus Seed
Admet Psa 2 D
94.092
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.946
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.044
Es Sum Sss Nh
0
Es Sum Ssss C
-1.622
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.446
Admet Ext Ppb
-1.28698
Drug Likeness
0.751
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
1
Es Count Dss C
5
Es Count S Ch3
4
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
19
Organic Count
25
Rad Of Gyration
2.63745
Shadow Xyfrac
0.6932
Shadow Xzfrac
0.68181
Shadow Yzfrac
0.69116
Strain Energy
18.73
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
348.157
Molecular Sasa
490.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3213
Shadow Ylength
9.24061
Shadow Zlength
6.44813
Admet Bbb Level
3
Isomeric Smiles
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Molecular Savol
424.609
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.26903
Admet Solubility
-3.252
Canonical Smiles
CC(C)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Herb Alias Names
19891-50-0DTXSID401736664H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,6-dihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-(1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione(1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dioneCHEMBL4213981DTXCID9096157(1R)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,6alpha-dihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
Minimized Energy
46.64
Molecular Weight
348.160
Molecular Volume
285.71
Molecular Weight
348.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.671
Admet Ext Hepatotoxic
-5.19669
Admet Unknown Alog P98
0
Molecular Surface Area
344.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.313
Admet Ext Ppb Applicability#Md
11.9699
Fda Maximum Daily Dose (Fdamdd)
0.429
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.99906
Admet Ext Ppb Applicability#Mdpvalue
0.101189
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
9.54035
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.772524
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.21666
Quantitative Estimate Of Drug Likeness（Qed）
0.751