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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32182
- Core Entity Id
- 38959
- Source Entity Count
- 1
- Preferred Name
- Rugosal
- Name En
- Pubchem Id
- 442391
- Smiles Canonical
- CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- NTVXLOKDTRVPSZ-FQKPHLNHSA-N
- Inchi
- InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C
- Cas Id
- 121387-05-1
- Ob Score
- 20.9715
- Mol Logp
- 2.0178
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6130
- Polar Surface Area
- 55.7600
- Molecular Volume
- 225.0000
- Alogp
- 1.7790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rugosal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rugosal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rugosal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rugosal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rugosal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
121387-05-1
Role
alias
Source
HERB_v2
Preferred
No
Name
121387-05-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CQB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CQB
Role
alias
Source
HERB_v2
Preferred
No
Name
C09717
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09717
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8910
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8910
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331817
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331817
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108181
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108181
Role
alias
Source
HERB_v2
Preferred
No
Name
Rugosal A
Role
alias
Source
HERB_v2
Preferred
No
Name
Rugosal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
rugosal
Role
alias
Source
TCMBank
Preferred
No
Name
rugosal a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde121387-05-1AC1L9CQBC09717CHEBI:8910DTXSID10331817Q27108181Rugosal A
Cross References
Trusted external identifiers retained for this final record.
Cas
121387-05-1
Herb
HBIN042612HBIN042613
Npass
NPC256
Tcmid
1903225355
Tcmsp
MOL008986
Sym Map
SMIT10184SMIT17507
Pub Chem
442391
Tcmbank
TCMBANKIN026910TCMBANKIN059214
Etcm Ingredient
Rugosal
Itcmdb Generated
ITX-INGREDIENT-02979D2263CAITX-INGREDIENT-9ECDE9CEDF9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78714
Jx
2.05045
Jy
2.14404
Bic
0.8372
Cic
0.46078
Phi
2.89398
Sic
0.89152
Log D
1.779
Sc 0
19
Sc 1
21
Sc 2
34
Type
Other ingredients
Alog P
1.779
Chi 0
13.8365
Chi 1
8.94332
Chi 2
8.79816
In Ch I
InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
Mol Wt
266.337
Pmi X
96.0435
Cas Id
121387-05-1
Energy
145.24
Sc 3 C
13
Sc 3 P
52
Smiles
[C@]12(C([H])([H])[H])[C@]3(OO[C@@]([H])(C1([H])[H])C(C([H])=O)=C([H])[C@@]3(O[H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H]
Zagreb
110
Chi 3 C
2.1225
Chi 3 P
7.96545
Chi V 0
11.7574
Chi V 1
7.13874
Chi V 2
6.84463
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.70414
Mol Log P
2.0178
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.749
Chi 3 Ch
0
Dipole X
-1.49424
Dipole Y
3.09889
Dipole Z
2.01769
Iac Mean
1.34021
In Ch Ikey
NTVXLOKDTRVPSZ-FQKPHLNHSA-N
Is Chiral
0
Ob Score
20.971524420.972
Suppress
0
Tcm Name
玫瑰花
Admet Bbb
-0.137
Chi V 3 C
1.70305
Chi V 3 P
5.54168
Es Sum D O
11.168
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
54.9488
Jurs Rasa
0.7209
Jurs Rncg
0.25579
Jurs Rncs
9.53767
Jurs Rpcg
0.27161
Jurs Rpcs
9.05326
Jurs Rpsa
0.27909
Jurs Sasa
400.029
Jurs Tasa
288.382
Jurs Tpsa
111.646
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
60.2167
Shadow Xz
51.3829
Shadow Yz
36.8619
Shadow Nu
1.77614
Tcm Name2
MEI GUI HUA
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7409.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.98835
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
10.682
Es Sum Ss O
11.24
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2813
Kappa 2 Am
4.14008
Kappa 3 Am
1.53654
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
1
Num Rings8
0
Es Count D O
1
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
2.432
Es Sum Dss C
0.516
Es Sum S Ch3
6.473
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.757
Jurs Dpsa 3
52.7809
Jurs Fnsa 1
0.86717
Jurs Fnsa 2
-1.30795
Jurs Fnsa 3
-0.11517
Jurs Fpsa 1
0.13282
Jurs Fpsa 2
0.07239
Jurs Fpsa 3
0.01678
Jurs Pnsa 1
346.893
Jurs Pnsa 2
-523.215
Jurs Pnsa 3
-46.068
Jurs Ppsa 1
53.1358
Jurs Ppsa 3
6.71289
Jurs Wnsa 1
138.767
Jurs Wnsa 2
-209.301
Jurs Wnsa 3
-18.4285
Jurs Wpsa 1
21.2558
Jurs Wpsa 3
2.68534
Num Pi Bonds
0
Tcm Name En
Rugose Rose Flower
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
2.787
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.462
Es Sum Sss Nh
0
Es Sum Ssss C
-0.84
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.921
Admet Ext Ppb
-2.22459
Drug Likeness
0.613
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
2
Es Count Dss C
1
Es Count S Ch3
3
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
22
Num Ring Bonds
14
Organic Count
19
Rad Of Gyration
1.90123
Shadow Xyfrac
0.62622
Shadow Xzfrac
0.62632
Shadow Yzfrac
0.68088
Strain Energy
105.32
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
266.152
Molecular Sasa
428.242
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0711
Shadow Ylength
7.96591
Shadow Zlength
6.79626
Admet Bbb Level
2
Isomeric Smiles
CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C
Molecular Savol
369.282
Molecule Weight
266.37
Num Atom Classes
18
Num Bridge Bonds
10
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.5234
Admet Solubility
-3.992
Canonical Smiles
CC(C)C1CCC2(C13C(C=C(C(C2)OO3)C=O)O)C
Herb Alias Names
Rugosal A121387-05-1C09717(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehydeAC1L9CQBCHEBI:8910DTXSID10331817Q27108181
Minimized Energy
39.92
Molecular Weight
266.150
Molecular Volume
225
Molecular Weight
266.333
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.702
Admet Ext Hepatotoxic
-5.39051
Admet Unknown Alog P98
0
Molecular Surface Area
273.5
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.212
Admet Ext Ppb Applicability#Md
11.3991
Fda Maximum Daily Dose (Fdamdd)
0.994
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.15824
Admet Ext Ppb Applicability#Mdpvalue
0.290903
Molecular Fractional Polar Surface Area
0.203
Admet Ext Hepatotoxic Applicability#Md
11.2326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.33426
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002881
Quantitative Estimate Of Drug Likeness（Qed）
0.613