(Q104996783)

English

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl 3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

588.417860272 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Lupa-20(29)-ene-3beta,28-diol 3-(4-hydroxy-cis-cinnamate)

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1R,3aS,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from InChI

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₆O₄

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(CO)CCC43C)C1(C)C)C=CC6=CC=C(O)C=C6

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Ceriops tagal

1 reference

stated in

Three new lupane-type triterpenes from Ceriops tagal

Chaenomeles sinensis

1 reference

stated in

Antitumor-promoting constituents from Chaenomeles sinensis KOEHNE and their activities in JB6 mouse epidermal cells

Pseudocydonia sinensis

1 reference

stated in

Antitumor-promoting constituents from Chaenomeles sinensis KOEHNE and their activities in JB6 mouse epidermal cells

Diospyros maritima

1 reference

stated in

Chemical constituents from the stems of Diospyros maritima

Identifiers

InChI

InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1

0 references

InChIKey

FKTQBZHKUPHHSC-LNVBJZNQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FKTQBZHKUPHHSC-LNVBJZNQSA-N

1 reference

(Q104996783)

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

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