ITCMDBv1
IngredientID 27082

Nagilactone b

C19H24O7

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Reference: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27082
Core Entity Id
33289
Source Entity Count
1
Preferred Name
Nagilactone b
Name En
Pubchem Id
3084329
Smiles Canonical
CC(C)C1=C2C(C3C4C(CC(C(C4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
Molecular Formula
C19H24O7
Molecular Weight
364.3940
Inchikey
AEGWYWSJGKOLGB-ZLNDBNLZSA-N
Inchi
InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1
Isomeric Smiles
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
Cas Id
Ob Score
Mol Logp
0.7413
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.6290
Polar Surface Area
113.2900
Molecular Volume
293.2600
Alogp
0.4790

Names

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

Name
Nagilactone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nagilactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nagilactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nagilactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,3aS,5aS,6R,10bS,10cR)-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-1,2,3,3a,5a,6,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3aS,5aS,6R,10bS,10cR)-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-1,2,3,3a,5a,6,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-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,14R,15S,16R)-8,14,15-trihydroxy-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
19891-51-1
Role
alias
Source
HERB_v2
Preferred
No
Name
19891-51-1
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-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-
Role
alias
Source
HERB_v2
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-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4205628
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4205628
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4096158
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID4096158
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00173667
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00173667
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3216
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3216
Role
alias
Source
itcmdb_public
Preferred
No
Name
竹柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nagai Podocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3aS,5aS,6R,10bS,10cR)-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-1,2,3,3a,5a,6,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione(1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione19891-51-14H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-CHEMBL4205628DTXCID4096158DTXSID00173667HY-N3216竹柏ZHU BAINagai Podocarpus

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036278
Npass
NPC132790
Tcmid
15222
Tcm Id
232312439
Pub Chem
3084329
Tcmbank
TCMBANKIN000107TCMBANKIN056717
Etcm Ingredient
Nagilactone B
Itcmdb Generated
ITX-INGREDIENT-4C8788E487BCITX-INGREDIENT-1AEA3832B16B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.94622
Jx
1.94555
Jy
2.03717
Bic
0.78229
Cic
0.75421
Phi
3.69074
Sic
0.83954
Log D
0.479
Sc 0
26
Sc 1
29
Sc 2
49
Alog P
0.479
Chi 0
19.1793
Chi 1
12.0295
Chi 2
12.6476
In Ch I
InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1
Mol Wt
364.3940000000001
Pmi X
228.74
Energy
69.55
Sc 3 C
19
Sc 3 P
75
Smiles
CC(C)C1=C2C(C3C4C(CC(C(C4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
Zagreb
156
Chi 3 C
3.2944
Chi 3 P
11.3843
Chi V 0
15.2232
Chi V 1
8.96814
Chi V 2
8.62063
Kappa 1
19.3222
Kappa 2
5.9975
Kappa 3
2.3552
Mol Log P
0.7412999999999998
Sc 3 Ch
0
Alog P Mr
90.846
Chi 3 Ch
0
Dipole X
1.94897
Dipole Y
-0.95109
Dipole Z
-1.63032
Iac Mean
1.43583
In Ch Ikey
AEGWYWSJGKOLGB-ZLNDBNLZSA-N
Is Chiral
0
Tcm Name
竹柏
Chi V 3 C
2.16407
Chi V 3 P
6.72254
Es Sum D O
24.848
Es Sum T N
0
E Adj Equ
436.729
E Adj Mag
648.242
Hba Count
4
Hbd Count
3
Iac Total
71.7916
Jurs Rasa
0.53988
Jurs Rncg
0.15434
Jurs Rncs
7.24352
Jurs Rpcg
0.25286
Jurs Rpcs
2.25972
Jurs Rpsa
0.46011
Jurs Sasa
497.919
Jurs Tasa
268.819
Jurs Tpsa
229.1
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
82.0429
Shadow Xz
55.232
Shadow Yz
41.782
Shadow Nu
1.95669
Tcm Name2
ZHU BAI
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6126.mol2
Reference
5, 658
Chi V 3 Ch
0
Dipole Mag
2.71311
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
32.443
Es Sum Ss O
10.899
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0053
Kappa 2 Am
5.32949
Kappa 3 Am
2.04102
Num Hdonors
3
Num Chains
9
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
1.268
Es Sum Dss C
0.049
Es Sum S Ch3
7.082
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.062
Jurs Dpsa 3
88.2061
Jurs Fnsa 1
0.83847
Jurs Fnsa 2
-2.12049
Jurs Fnsa 3
-0.16245
Jurs Fpsa 1
0.16152
Jurs Fpsa 2
0.18552
Jurs Fpsa 3
0.0147
Jurs Pnsa 1
417.49
Jurs Pnsa 2
-1055.83
Jurs Pnsa 3
-80.8842
Jurs Ppsa 1
80.4282
Jurs Ppsa 3
7.32191
Jurs Wnsa 1
207.876
Jurs Wnsa 2
-525.718
Jurs Wnsa 3
-40.2737
Jurs Wpsa 1
40.0467
Jurs Wpsa 3
3.64571
Num Pi Bonds
0
Tcm Name En
Nagai Podocarpus
Admet Psa 2 D
114.908
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.045
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.128
Es Sum Sss Nh
0
Es Sum Ssss C
-2.179
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
0.479
Admet Ext Ppb
-2.62026
Drug Likeness
0.629
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
7
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
19
Organic Count
26
Rad Of Gyration
2.68929
Shadow Xyfrac
0.71463
Shadow Xzfrac
0.68686
Shadow Yzfrac
0.71212
Strain Energy
21.35
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
364.152
Molecular Sasa
495.234
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5435
Shadow Ylength
9.15248
Shadow Zlength
6.41057
Admet Bbb Level
4
Isomeric Smiles
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
Molecular Savol
429.878
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.37227
Admet Solubility
-2.446
Canonical Smiles
CC(C)C1=C2C(C3C4C(CC(C(C4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
Herb Alias Names
19891-51-1DTXSID00173667(1S,2R,3aS,5aS,6R,10bS,10cR)-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-1,2,3,3a,5a,6,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione(1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-(1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dioneCHEMBL4205628DTXCID4096158HY-N3216
Minimized Energy
48.2
Molecular Weight
364.150
Molecular Volume
293.26
Molecular Weight
364.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H24O7
Molecular Formula
C19H24O7
Molecular Formula
C19H24O7
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.299
Admet Ext Hepatotoxic
-2.75067
Admet Unknown Alog P98
0
Molecular Surface Area
355.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.381
Admet Ext Ppb Applicability#Md
12.1604
Fda Maximum Daily Dose (Fdamdd)
0.075
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.32167
Admet Ext Ppb Applicability#Mdpvalue
0.065226
Molecular Fractional Polar Surface Area
0.319
Admet Ext Hepatotoxic Applicability#Md
9.5984
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.656898
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.196345
Quantitative Estimate Of Drug Likeness（Qed）
0.629