 Home > Encyclopedia > (1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one

(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one

(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one structure

CAS No:
1448-23-3
Formula:
C25H36O10
Chemical Name:
(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one
Synonyms:
Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1β,2α,11β,12α,15β)-;Butyric acid,2-hydroxy-2-methyl-,4-ester with 1,2,3,3aβ,4,6aβ,7,7aα,10,11,11a,11bα-dodecahydro-1α,2α,4β,10α,11β-pentahydroxy-3α,8,11aβ-trimethyl-5H-1,11cβ-(epoxymethano)phenanthro[10,1-bc]pyran-5-one;Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-,[1β,2α,11β,12α,15β(S)]-;Glaucarubin;5H-1,11c-(Epoxymethano)phenanthro[10,1-bc]pyran,picras-3-en-16-one deriv.;(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one;MK 53;Glarubin;Glaumeba;α-Kirondrin;β-Kirondrin;NSC 14975;1392-08-1;1392-07-0

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Description

Glaucarubin is a triterpenoid.|(1 beta,2 alpha,11 beta,12 alpha,15 beta(S))-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)picras-3-en-16-one. A quassinoid (Simaroubolide) from Simaruba glauca, a tropical shrub. It has been used as an antiamebic agent and is found to be cytotoxic. It may be of use in cancer chemotherapy.

(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one Basic Attributes

Molecular Weight：

496.553

Exact Mass：

496.55

UNII：

EH6H7VS52J

NSC Number：

14975

Characteristics

PSA：

163

XLogP3：

-0.2

Density：

1.2066 (rough estimate)

Melting Point：

250-255 °C (decomp)

Boiling Point：

508.86°C (rough estimate)

Flash Point：

231.2ºC

Refractive Index：

1.5376 (estimate)

Drug Information

MeSH：

Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)

MeSH Entry Terms：

Glaucarubin

Computed Properties

Molecular Weight:496.5
XLogP3:-0.2
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:4
Exact Mass:496.23084734
Monoisotopic Mass:496.23084734
Topological Polar Surface Area:163
Heavy Atom Count:35
Complexity:981
Defined Atom Stereocenter Count:13
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties

(1β,2α,11β,12α,15β)-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]picras-3-en-16-one

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