Mrv0541 02241212202D
92100 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB001814
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69)31(67)23-79-55)87-53-42(73)40(71)37(68)26(3)80-53/h13-14,26,30-50,53-56,63-64,67-75H,15-24H2,1-12H3,(H,76,77)/b25-13-/t26-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,59-,60+,61+,62-/m0/s1
> <INCHI_KEY>
UVAFQABUYDNLND-FZLNPLLHSA-N
> <FORMULA>
C62H96O27
> <MOLECULAR_WEIGHT>
1273.4094
> <EXACT_MASS>
1272.613897866
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
131.21195140926403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
0.7511163159999985
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633
> <JCHEM_POLAR_SURFACE_AREA>
412.5700000000001
> <JCHEM_REFRACTIVITY>
302.0677
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001814
> <GENERIC_NAME>
Floratheasaponin H
$$$$