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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19280
- Core Entity Id
- 24609
- Source Entity Count
- 1
- Preferred Name
- Florilenalin
- Name En
- Pubchem Id
- 442243
- Smiles Canonical
- CC1(CC(C2C1CC3C(CC2=C)OC(=O)C3=C)O)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- RBLYUGWIFLXCPD-VZGVWICMSA-N
- Inchi
- InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1
- Isomeric Smiles
- C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1822
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3920
- Polar Surface Area
- 66.7600
- Molecular Volume
- 218.8300
- Alogp
- 0.9010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Florilenalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Florilenalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Florilenalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
florilenalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,5aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,5aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
54964-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
54964-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761742
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761742
Role
alias
Source
HERB_v2
Preferred
No
Name
C09453
Role
alias
Source
HERB_v2
Preferred
No
Name
C09453
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5095
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5095
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148986
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0148986
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53227
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53227
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331779
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331779
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8734
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8734
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,5aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one54964-49-7AKOS040761742C09453CHEBI:5095CS-0148986DA-53227DTXSID90331779HY-N8734
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026593
Npass
NPC310185
Tcmid
7835
Tcm Id
246454341
Pub Chem
442243
Tcmbank
TCMBANKIN045976
Etcm Ingredient
Florilenalin
Itcmdb Generated
ITX-INGREDIENT-740FB88B4D0B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53688
Jx
1.9181
Jy
1.98388
Bic
0.77141
Cic
0.71104
Phi
2.75152
Sic
0.83261
Log D
0.901
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
0.901
Chi 0
13.9472
Chi 1
8.80936
Chi 2
9.29855
In Ch I
InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1
Mol Wt
264.3209999999999
Pmi X
106.902
Energy
58.48
Sc 3 C
12
Sc 3 P
47
Smiles
CC1(CC(C2C1CC3C(CC2=C)OC(=O)C3=C)O)O
Zagreb
110
Chi 3 C
2.48174
Chi 3 P
7.68417
Chi V 0
11.1332
Chi V 1
6.78898
Chi V 2
6.43448
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
2.08601
Mol Log P
1.1822
Sc 3 Ch
0
Alog P Mr
69.5
Chi 3 Ch
0
Dipole X
0.58201
Dipole Y
-5.75133
Dipole Z
-1.34133
Iac Mean
1.36125
In Ch Ikey
RBLYUGWIFLXCPD-VZGVWICMSA-N
Is Chiral
0
Admet Bbb
-0.949
Chi V 3 C
1.40425
Chi V 3 P
5.12884
Es Sum D O
11.613
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
2
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.6296
Jurs Rncg
0.23234
Jurs Rncs
7.9165
Jurs Rpcg
0.52238
Jurs Rpcs
3.4066
Jurs Rpsa
0.37039
Jurs Sasa
415.071
Jurs Tasa
261.331
Jurs Tpsa
153.74
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
62.7498
Shadow Xz
44.823
Shadow Yz
36.0575
Shadow Nu
1.9568
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3102.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
5.93428
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
20.703
Es Sum Ss O
5.334
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0336
Kappa 2 Am
4.01111
Kappa 3 Am
1.81572
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
7.87
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.042
Es Sum S Ch3
1.758
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-252.283
Jurs Dpsa 3
65.5354
Jurs Fnsa 1
0.8039
Jurs Fnsa 2
-1.35756
Jurs Fnsa 3
-0.14809
Jurs Fpsa 1
0.19609
Jurs Fpsa 2
0.10834
Jurs Fpsa 3
0.00979
Jurs Pnsa 1
333.677
Jurs Pnsa 2
-563.483
Jurs Pnsa 3
-61.4678
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
4.06768
Jurs Wnsa 1
138.5
Jurs Wnsa 2
-233.886
Jurs Wnsa 3
-25.5135
Jurs Wpsa 1
33.7845
Jurs Wpsa 3
1.68838
Num Pi Bonds
0
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.548
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.033
Es Sum Sss Nh
0
Es Sum Ssss C
-0.923
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
0.901
Admet Ext Ppb
-2.05994
Drug Likeness
0.392
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
20
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.42551
Shadow Xyfrac
0.62186
Shadow Xzfrac
0.66034
Shadow Yzfrac
0.69924
Strain Energy
10.8
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
414.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.525
Shadow Ylength
8.75541
Shadow Zlength
5.88967
Admet Bbb Level
3
Isomeric Smiles
C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O
Molecular Savol
359.409
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88244
Admet Solubility
-1.969
Canonical Smiles
CC1(CC(C2C1CC3C(CC2=C)OC(=O)C3=C)O)O
Herb Alias Names
54964-49-7(3aR,5aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-oneC09453CHEBI:5095DTXSID90331779HY-N8734AKOS040761742DA-53227CS-0148986
Minimized Energy
47.68
Molecular Weight
264.140
Molecular Volume
218.83
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.892
Admet Ext Hepatotoxic
-2.90559
Admet Unknown Alog P98
0
Molecular Surface Area
262.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.29
Admet Ext Ppb Applicability#Md
10.6812
Fda Maximum Daily Dose (Fdamdd)
0.731
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.64841
Admet Ext Ppb Applicability#Mdpvalue
0.650777
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
10.4634
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.52768
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029605
Quantitative Estimate Of Drug Likeness（Qed）
0.392