1.0
2010-04-08 22:11:58 UTC
2019-11-26 03:11:59 UTC
FDB015646
Yucalexin B16
Constituent of Manihot esculenta (cassava). Yucalexin B16 is found in root vegetables.
(Phenylamino)-N-(2-phenylethyl)carboxamide
1-phenyl-3-(2-phenylethyl)urea
ent-15-Beyerene-3,12-dione
Yucalexin B16
C20H28O2
300.4351
300.20893014
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione
88048-00-4
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2
InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3
ZUZSPZMYVHKHKO-UHFFFAOYSA-N
logp
3.22
logs
-4.81
solubility
4.66e-03 g/l
melting_point
Mp 70-73°
logp
4.28
pka_strongest_acidic
19.35
pka_strongest_basic
-7.2
iupac
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione
average_mass
300.4351
mono_mass
300.20893014
smiles
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2
formula
C20H28O2
inchi
InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3
inchikey
ZUZSPZMYVHKHKO-UHFFFAOYSA-N
polar_surface_area
34.14
refractivity
88.3
polarizability
34.77
rotatable_bond_count
0
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24599
Specdb::CMs
164087
Specdb::MsMs
136185
Specdb::MsMs
136186
Specdb::MsMs
136187
Specdb::MsMs
2971437
Specdb::MsMs
2971438
Specdb::MsMs
2971439
Specdb::MsMs
48600
Specdb::MsMs
48601
Specdb::MsMs
48602
Specdb::MsMs
2733627
Specdb::MsMs
2733628
Specdb::MsMs
2733629
HMDB36710
#<Reference:0x000055567404ec58>
Root vegetables
Unknown
generic