N''-{2-[3,25,26,34,35-pentahydroxy-41-(4-hydroxyphenyl)-18,23,26,32-tetramethyl-43,46-dioxo-9-[5-oxo-4-(1H-pyrrol-3-yl)oxolan-3-yl]-38,39-dithia-45-azanonacyclo[30.13.2.0²,³¹.0³,²?.0?,²?.0¹?,²¹.0¹³,²².0¹?,²?.0³?,??]heptatetraconta-1,11,14-trien-7-yn-28-yl]ethyl}guanidine
AlkaPlorer ID: AK099701
Synonym: None
IUPAC Name: 2-[2-[(3S,5R,9R,10S,13S,18R,20R,21S,22R,23R,25R,26R,27S,28S,31R,32R,34S,35R,36R,41S,47R)-3,25,26,34,35-pentahydroxy-41-(4-hydroxyphenyl)-18,23,26,32-tetramethyl-43,46-dioxo-9-[(3S,4S)-5-oxo-4-(1H-pyrrol-3-yl)oxolan-3-yl]-38,39-dithia-45-azanonacyclo[30.13.2.02,31.03,28.05,27.010,21.013,22.015,20.036,47]heptatetraconta-1,11,14-trien-7-yn-28-yl]ethyl]guanidine
Structure
SMILES: C[C@@H]1CCC2=C[C@H]3C=C[C@@H]4[C@H]([C@@H]5COC(=O)[C@@H]5C5=CNC=C5)C#CC[C@@H]5C[C@@]6(O)C7=C8NCC(=O)C[C@@H](C9=CC=C(O)C=C9)CSSC[C@H]9[C@@H](O)[C@@H](O)C[C@@](C)([C@@H]9C8=O)[C@H]7CC[C@]6(CCN=C(N)N)[C@H]5[C@@](C)(O)[C@H](O)C[C@@H](C)[C@H]3[C@@H]4[C@H]2C1
InChI: InChI=1S/C65H85N5O10S2/c1-33-8-9-36-24-37-12-15-44-43(46-30-80-60(77)52(46)39-17-20-68-28-39)7-5-6-38-26-65(79)55-48(16-18-64(65,19-21-69-61(66)67)59(38)63(4,78)50(74)23-34(2)51(37)53(44)45(36)22-33)62(3)27-49(73)57(75)47-32-82-81-31-40(35-10-13-41(71)14-11-35)25-42(72)29-70-56(55)58(76)54(47)62/h10-15,17,20,24,28,33-34,37-38,40,43-54,57,59,68,70-71,73-75,78-79H,6,8-9,16,18-19,21-23,25-27,29-32H2,1-4H3,(H4,66,67,69)/t33-,34-,37-,38-,40-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54+,57-,59-,62-,63+,64+,65-/m1/s1
InChIKey: VLENCAIYKZPKSH-IYWCAFSCSA-N
Reference
Alkaloids from the leaves of Alstonia scholaris in Taiwan, Thailand, Indonesia and the Philippines
PubChem CID: 163099273
Source
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Properties Information
Molecule Weight: 1160.5539999999996
TPSA？: 274.04
MolLogP？: 6.904800000000008
Number of H-Donors: 10
Number of H-Acceptors: 14
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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