None
AlkaPlorer ID: AK323355
Synonym: None
IUPAC Name: [(2S,3S,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3S,4R,5S,6S)-3-acetamido-6-[[(2S,3S,4R,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Structure
SMILES: CC(O)=N[C@@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](OC(=O)/C=C/C7=CC=CC=C7)C[C@]6(C(=O)O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C80H121NO36/c1-33-63(113-69-60(99)54(93)42(29-84)108-69)64(114-70-61(100)57(96)52(91)40(27-82)107-70)62(101)71(106-33)116-66-58(97)53(92)41(28-83)109-73(66)117-74(102)80-24-23-78(8)36(37(80)25-75(3,4)47(26-80)111-48(88)18-15-35-13-11-10-12-14-35)16-17-45-77(7)21-20-46(76(5,6)44(77)19-22-79(45,78)9)112-67-49(81-34(2)85)56(95)55(94)43(110-67)32-105-72-65(51(90)39(87)31-104-72)115-68-59(98)50(89)38(86)30-103-68/h10-16,18,33,37-47,49-73,82-84,86-87,89-101H,17,19-32H2,1-9H3,(H,81,85)/b18-15+/t33-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47-,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59-,60+,61-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-,78+,79+,80+/m0/s1
InChIKey: PEXFWZVVZDIHIL-XVFJOPLNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Enterolobium contortisiliquum | Enterolobium | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1672.819000000001
TPSA？: 569.3200000000003
MolLogP？: -3.398599999999998
Number of H-Donors: 19
Number of H-Acceptors: 36
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | LD50 | 3.0 | uM | 10.1016/s0960-894x(02)01044-2 |