Mrv0541 02241210482D
71 79 0 0 0 0 999 V2000
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0.9610 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4060 -1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -3.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5884 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6357 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0637 0.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB013078
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)
> <INCHI_KEY>
YKJNAQAMDVTTGV-UHFFFAOYSA-N
> <FORMULA>
C46H51NO24
> <MOLECULAR_WEIGHT>
1001.8894
> <EXACT_MASS>
1001.280101565
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
96.44878362484593
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
> <ALOGPS_LOGP>
0.46
> <JCHEM_LOGP>
-2.2852500956666675
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.113177652916098
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474024568408991
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786935039379456
> <JCHEM_POLAR_SURFACE_AREA>
385.9100000000001
> <JCHEM_REFRACTIVITY>
229.33620000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013078
> <GENERIC_NAME>
Secaloside A
$$$$