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Conophylline

CAT: 0931-T13624Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T13624Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142741-24-0
Target
Others, Apoptosis
Related Pathways
Apoptosis, Others
Bioactivity
Conophylline is a natural alkaloid extracted from a tropical plant Ervatamia microphylla. Conophylline is a differentiation inducer of for pancreatic cells and suppresses HSC and induces apoptosis.
Smiles
CCC12CC(C(=O)OC)=C3Nc4cc5OC6C(N7CCC89C7C(CC)(CC(C(=O)OC)=C8Nc7c9cc(O)c(OC)c7OC)C6O)c5cc4C33CCN(CC4OC14)C23
Molecular Formula
C44H50N4O10
Molecular Weight
794.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Conophylline

Conophylline has been reported in Tabernaemontana glandulosa and Tabernaemontana divaricata with data available.

CAS Number142741-24-0
PubChem CID15226696
IUPAC Namedimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate
Molecular FormulaC44H50N4O10
Molecular Weight794.9
XLogP3.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count58
Formal Charge0
Complexity1890
SMILES
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC
InChI
InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1
InChIKey
QZRIMAMDGWAHPQ-ATPAGDLWSA-N
Chemical Structure
2D Structure
2D structure of Conophylline
CAS: 142741-24-0
CID: 15226696
Formula: C44H50N4O10
MW: 794.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.9
XLogP33.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass794.35269380
Monoisotopic Mass794.35269380
Topological Polar Surface Area164 Ų
Heavy Atom Count58
Formal Charge0
Complexity1890
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T211997-01Conophyllidine

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