Summary

IMPPAT Phytochemical identifier: IMPHY004309

Phytochemical name: (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]

Synonymous chemical names:
agavoside e

External chemical identifiers:
CID:399373, ChEMBL:CHEMBL1978518

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Chemical structure information

SMILES:
OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3/t21?,22-,23?,24?,25-,26-,27+,28-,29-,30?,31-,32?,33?,34?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62+/m0/s1

InChIKey:
HYUWBRLXQLHDHD-SFECIVCUSA-N

DeepSMILES:
OCCOCO[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O

Functional groups:
CC(C)=O, CO, COC(C)OC, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 1.824

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Chemical structure download