ITCMDBv1
IngredientID 36305

(-)-variabillin

C44H70O5

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36305
Core Entity Id
43547
Source Entity Count
1
Preferred Name
(-)-variabillin
Name En
Pubchem Id
21774617
Smiles Canonical
CCCCCCCC(C)CCCCCCCCCC(=O)OC1=C(C(=O)OC1=CC(C)CCCC(=CCCC(=CCCC2=COC=C2)C)C)C
Molecular Formula
C44H70O5
Molecular Weight
679.0390
Inchikey
LDQJJDLFQDSOEO-WFWZXVLWSA-N
Inchi
InChI=1S/C44H70O5/c1-7-8-9-13-16-22-35(2)23-17-14-11-10-12-15-18-30-42(45)49-43-39(6)44(46)48-41(43)33-38(5)28-20-26-36(3)24-19-25-37(4)27-21-29-40-31-32-47-34-40/h24,27,31-35,38H,7-23,25-26,28-30H2,1-6H3/b36-24+,37-27+,41-33-/t35?,38-/m1/s1
Isomeric Smiles
CCCCCCCC(C)CCCCCCCCCC(=O)OC\1=C(C(=O)O/C1=C\[C@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)C
Cas Id
Ob Score
Mol Logp
13.4568
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
28
Drug Likeness
0.0500
Polar Surface Area
57.1500
Molecular Volume
230.1500
Alogp
2.2940

Names

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

Name
(-)-Variabillin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Variabillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Variabillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-variabillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-variabillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-variabillin
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047755
Tcmid
32192
Sym Map
SMIT19678
Pub Chem
21774617
Tcmbank
TCMBANKIN043723
Etcm Ingredient
(-)-Variabillin
Itcmdb Generated
ITX-INGREDIENT-04115FB85730ITX-INGREDIENT-BDAE0974C5A4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55034
Jx
1.73479
Jy
1.83173
Bic
0.71663
Cic
0.90909
Phi
3.07329
Sic
0.79614
Log D
2.294
Sc 0
22
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
2.294
Chi 0
15.3196
Chi 1
10.6523
Chi 2
9.85185
In Ch I
InChI=1S/C44H70O5/c1-7-8-9-13-16-22-35(2)23-17-14-11-10-12-15-18-30-42(45)49-43-39(6)44(46)48-41(43)33-38(5)28-20-26-36(3)24-19-25-37(4)27-21-29-40-31-32-47-34-40/h24,27,31-35,38H,7-23,25-26,28-30H2,1-6H3/b36-24+,37-27+,41-33-/t35?,38-/m1/s1
Mol Wt
679.0390000000001
Pmi X
82.4455
Energy
64.03
Sc 3 C
11
Sc 3 P
56
Smiles
CCCCCCCC(C)CCCCCCCCCC(=O)OC1=C(C(=O)OC1=CC(C)CCCC(=CCCC(=CCCC2=COC=C2)C)C)C
Zagreb
126
Chi 3 C
1.80613
Chi 3 P
9.21699
Chi V 0
12.3288
Chi V 1
7.03794
Chi V 2
5.47666
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.42346
Mol Log P
13.45679999999997
Sc 3 Ch
0
Version
v2
Alog P Mr
78.631
Chi 3 Ch
0
Dipole X
-0.01474
Dipole Y
0.85609
Dipole Z
-0.62053
Iac Mean
1.42959
In Ch Ikey
LDQJJDLFQDSOEO-WFWZXVLWSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.34
Chi V 3 C
0.80531
Chi V 3 P
4.28467
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
54.3247
Jurs Rasa
0.7429
Jurs Rncg
0.19759
Jurs Rncs
7.24071
Jurs Rpcg
0.18222
Jurs Rpcs
0
Jurs Rpsa
0.25709
Jurs Sasa
470.108
Jurs Tasa
349.247
Jurs Tpsa
120.861
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
73.3786
Shadow Xz
60.2802
Shadow Yz
30.39
Shadow Nu
2.74574
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8805.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.05743
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
11.077
Es Sum Ss O
22.185
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8723
Kappa 2 Am
4.87391
Kappa 3 Am
1.9496
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.932
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.232
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-91.3947
Jurs Dpsa 3
58.681
Jurs Fnsa 1
0.5972
Jurs Fnsa 2
-1.14674
Jurs Fnsa 3
-0.10181
Jurs Fpsa 1
0.40279
Jurs Fpsa 2
0.32424
Jurs Fpsa 3
0.02302
Jurs Pnsa 1
280.751
Jurs Pnsa 2
-539.09
Jurs Pnsa 3
-47.8578
Jurs Ppsa 1
189.357
Jurs Ppsa 3
10.8232
Jurs Wnsa 1
131.983
Jurs Wnsa 2
-253.43
Jurs Wnsa 3
-22.4983
Jurs Wpsa 1
89.018
Jurs Wpsa 3
5.08806
Num Pi Bonds
0
Admet Psa 2 D
56.535
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.136
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.497
Es Sum Sss Nh
0
Es Sum Ssss C
-1.192
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.294
Admet Ext Ppb
2.31526
Drug Likeness
0.05
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.21987
Shadow Xyfrac
0.64935
Shadow Xzfrac
0.70964
Shadow Yzfrac
0.73841
Strain Energy
42.33
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
471.174
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.272
Shadow Ylength
7.39935
Shadow Zlength
5.56206
Admet Bbb Level
2
Isomeric Smiles
CCCCCCCC(C)CCCCCCCCCC(=O)OC\1=C(C(=O)O/C1=C\[C@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)C
Molecular Savol
415.077
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.617922
Admet Solubility
-3.668
Canonical Smiles
CCCCCCCC(C)CCCCCCCCCC(=O)OC1=C(C(=O)OC1=CC(C)CCCC(=CCCC(=CCCC2=COC=C2)C)C)C
Minimized Energy
21.7
Molecular Weight
300.100
Molecular Volume
230.15
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C44H70O5
Molecular Formula
C44H70O5
Num Rotatable Bonds
28
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.977
Admet Ext Hepatotoxic
-1.19354
Admet Unknown Alog P98
0
Molecular Surface Area
288.21
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
9.13936
Fda Maximum Daily Dose (Fdamdd)
0.887
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.45113
Admet Ext Ppb Applicability#Mdpvalue
0.994119
Molecular Fractional Polar Surface Area
0.198
Admet Ext Hepatotoxic Applicability#Md
8.45225
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.241519
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.726146
Quantitative Estimate Of Drug Likeness（Qed）
0.923