ITCMDBv1
IngredientID 33691

Spectabiline

C18H25NO7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33691
Core Entity Id
40645
Source Entity Count
1
Preferred Name
Spectabiline
Name En
Pubchem Id
73414
Smiles Canonical
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
Molecular Formula
C18H25NO7
Molecular Weight
367.3980
Inchikey
ZVBPCOQJPAOXMI-HWJAIVRSSA-N
Inchi
InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18+/m0/s1
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)OC(=O)C)(C)O
Cas Id
520-55-8
Ob Score
14.3328
Mol Logp
0.1782
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.3980
Polar Surface Area
102.3600
Molecular Volume
295.3200
Alogp
0.3640

Names

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

Name
Spectabiline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spectabiline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spectabiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spectabiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spectabiline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
((1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-en-5-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-en-5-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
520-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
520-55-8
Role
alias
Source
TCMBank
Preferred
No
Name
520-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734805
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401020170
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401020170
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89934
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 89934
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 89934
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectabiline (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Spectabiline (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectabiline (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
spectabiline
Role
alias
Source
TCMBank
Preferred
No
Name
美丽猪屎豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI ZHU SHI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Crotalaria
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-en-5-yl) acetate20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)-20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)- (9CI)520-55-8AKOS040734805DTXSID401020170NSC 89934Spectabiline (8CI)美丽猪屎豆MEI LI ZHU SHI DOUBeautiful Crotalaria

Cross References

Trusted external identifiers retained for this final record.

Cas
520-55-8
Herb
HBIN044489
Tcmid
20124
Tcmsp
MOL005213
Sym Map
SMIT07005
Tcm Id
23947863
Pub Chem
73414
Tcmbank
TCMBANKIN022246TCMBANKIN052602
Etcm Ingredient
Spectabiline
Itcmdb Generated
ITX-INGREDIENT-656A5E8CCD88ITX-INGREDIENT-4264331BBFE9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97909
Jx
1.90412
Jy
2.03884
Bic
0.79581
Cic
0.72134
Phi
4.91378
Sic
0.84653
Log D
0.364
Sc 0
26
Sc 1
28
Sc 2
44
Type
Other ingredients
Alog P
0.364
Chi 0
19.2756
Chi 1
12.0752
Chi 2
12.2295
In Ch I
InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18+/m0/s1
Mol Wt
367.3980000000001
Pmi X
150.482
Cas Id
520-55-8
Energy
66.17
Sc 3 C
16
Sc 3 P
61
Smiles
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
Zagreb
144
Chi 3 C
3.0805
Chi 3 P
10.4893
Chi V 0
15.4817
Chi V 1
8.80294
Chi V 2
7.55355
Kappa 1
20.727
Kappa 2
7.43801
Kappa 3
3.56033
Mol Log P
0.1782
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.853
Chi 3 Ch
0
Dipole X
-1.72237
Dipole Y
5.53252
Dipole Z
-0.58764
Iac Mean
1.53896
In Ch Ikey
ZVBPCOQJPAOXMI-HWJAIVRSSA-N
Is Chiral
0
Ob Score
14.3327656514.33276614.333
Suppress
0
Tcm Name
美丽猪屎豆
Admet Bbb
-1.669
Chi V 3 C
1.56284
Chi V 3 P
5.95139
Es Sum D O
37.04
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
6
Hbd Count
0
Iac Total
78.4872
Jurs Rasa
0.72
Jurs Rncg
0.14508
Jurs Rncs
4.44598
Jurs Rpcg
0.2018
Jurs Rpcs
0.19496
Jurs Rpsa
0.27999
Jurs Sasa
503.179
Jurs Tasa
362.289
Jurs Tpsa
140.889
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
81.6335
Shadow Xz
65.2335
Shadow Yz
39.3944
Shadow Nu
2.18869
Tcm Name2
MEI LI ZHU SHI DOU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/7846.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
5.82415
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
10.895
Es Sum Ss O
16.337
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3154
Kappa 2 Am
6.61431
Kappa 3 Am
3.09013
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
1.957
Es Sum Dss C
-1.437
Es Sum S Ch3
5.166
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.159
Jurs Dpsa 1
-107.559
Jurs Dpsa 3
53.9413
Jurs Fnsa 1
0.60687
Jurs Fnsa 2
-1.57654
Jurs Fnsa 3
-0.0918
Jurs Fpsa 1
0.39312
Jurs Fpsa 2
0.57681
Jurs Fpsa 3
0.0154
Jurs Pnsa 1
305.369
Jurs Pnsa 2
-793.281
Jurs Pnsa 3
-46.1909
Jurs Ppsa 1
197.81
Jurs Ppsa 3
7.7504
Jurs Wnsa 1
153.655
Jurs Wnsa 2
-399.162
Jurs Wnsa 3
-23.2423
Jurs Wpsa 1
99.5338
Jurs Wpsa 3
3.89984
Num Pi Bonds
0
Tcm Name En
Beautiful Crotalaria
Admet Psa 2 D
102.86
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.163
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.557
Es Sum Sss Nh
0
Es Sum Ssss C
-4.061
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
1
Admet Alog P98
0.364
Admet Ext Ppb
-7.594
Drug Likeness
0.398
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
4
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
18
Organic Count
26
Rad Of Gyration
3.2979
Shadow Xyfrac
0.65147
Shadow Xzfrac
0.66295
Shadow Yzfrac
0.68809
Strain Energy
24.38
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
367.163
Molecular Sasa
534.428
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.6752
Shadow Ylength
8.53854
Shadow Zlength
6.70501
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)OC(=O)C)(C)O
Molecular Savol
463.544
Molecule Weight
367.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.25214
Admet Solubility
-2.445
Canonical Smiles
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
Herb Alias Names
NSC 89934520-55-820-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)-NSC89934((1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-en-5-yl) acetate[(1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetateSpectabiline (8CI)DTXSID401020170AKOS040734805
Minimized Energy
41.79
Molecular Weight
367.160
Molecular Volume
295.32
Molecular Weight
367.39
Num Macro Chains
0
Molecular Formula
C18H25NO7
Molecular Formula
C18H25NO7
Molecular Formula
C18H25NO7
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
145.888
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.582
Admet Ext Hepatotoxic
14.322
Admet Unknown Alog P98
0
Molecular Surface Area
378.26
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
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
102.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
15.6987
Fda Maximum Daily Dose (Fdamdd)
0.528
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2045
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
9.29012
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.317907
Quantitative Estimate Of Drug Likeness（Qed）
0.398