None
AlkaPlorer ID: AK323896
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CS)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CN=C(O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC4=CC=C(O)C=C4)N=C(O)[C@H](CS)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C3O)C(O)=N[C@@H]([C@@H](C)O)C(O)=N2)N=C1O
InChI: InChI=1S/C136H220N38O38S6/c1-14-71(10)107-131(208)165-93-63-215-217-65-95-127(204)171-109(73(12)176)132(209)166-94(64-216-218-66-96(167-133(210)108(72(11)175)170-119(196)83(41-42-105(186)187)152-102(183)58-148-113(93)190)126(203)158-86(51-68(4)5)120(197)157-85(50-67(2)3)111(188)145-56-100(181)151-80(27-16-20-44-138)116(193)163-91(61-213)124(201)160-89(54-76-35-39-78(179)40-36-76)123(200)172-110(74(13)177)135(212)174-49-24-31-97(174)128(205)149-60-104(185)154-95)114(191)147-57-101(182)150-79(26-15-19-43-137)115(192)155-82(30-23-47-144-136(142)143)118(195)168-106(70(8)9)130(207)162-87(52-69(6)7)121(198)164-92(62-214)125(202)159-88(53-75-33-37-77(178)38-34-75)122(199)156-81(28-17-21-45-139)117(194)161-90(55-99(141)180)112(189)146-59-103(184)153-84(29-18-22-46-140)134(211)173-48-25-32-98(173)129(206)169-107/h33-40,67-74,79-98,106-110,175-179,213-214H,14-32,41-66,137-140H2,1-13H3,(H2,141,180)(H,145,188)(H,146,189)(H,147,191)(H,148,190)(H,149,205)(H,150,182)(H,151,181)(H,152,183)(H,153,184)(H,154,185)(H,155,192)(H,156,199)(H,157,197)(H,158,203)(H,159,202)(H,160,201)(H,161,194)(H,162,207)(H,163,193)(H,164,198)(H,165,208)(H,166,209)(H,167,210)(H,168,195)(H,169,206)(H,170,196)(H,171,204)(H,172,200)(H,186,187)(H4,142,143,144)/t71-,72+,73+,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,106-,107-,108-,109-,110-/m0/s1
InChIKey: UIHWDNARDUBWAO-MOPAQVBSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rinorea bengalensis | Rinorea | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Rinorea virgata | Rinorea | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3187.885999999992
TPSA?: 1301.65
MolLogP?: 12.340239999999968
Number of H-Donors: 45
Number of H-Acceptors: 48
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HFF-1 | IC50 | 1700.0 | nM | 10.1021/acs.jnatprod.8b00572 |
| Homo sapiens | HT-29 | IC50 | nan | None | 10.1021/acs.jnatprod.8b00572 |
| Homo sapiens | HUVEC | IC50 | 2800.0 | nM | 10.1021/acs.jnatprod.8b00572 |
| Homo sapiens | MDA-MB-231 | IC50 | 4400.0 | nM | 10.1021/acs.jnatprod.8b00572 |
| Homo sapiens | MM96L | IC50 | 930.0 | nM | 10.1021/acs.jnatprod.8b00572 |
| None | Erythrocyte | IC50 | nan | None | 10.1021/acs.jnatprod.8b00572 |
