None

AlkaPlorer ID: AK323634

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CSSC[C@H](N=C1O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=NCC(O)=N[C@@H](CC(=N)O)C(O)=NCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N4)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CCCCN)N=C(O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](C)C(O)=N2

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InChI: InChI=1S/C138H223N47O45S6/c1-10-67(7)107-132(227)173-78(43-65(3)4)120(215)167-73(23-12-15-35-139)115(210)165-74(24-13-16-36-140)118(213)177-88-60-232-233-61-89-127(222)164-72(26-18-38-149-136(143)144)110(205)154-52-99(194)161-80(45-95(142)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)121(216)176-87-59-231-235-63-91(179-123(218)83(48-105(202)203)172-125(220)86(58-188)174-122(217)82(47-104(200)201)171-117(212)77(28-20-40-151-138(147)148)166-116(211)76(168-126(88)221)27-19-39-150-137(145)146)134(229)184-41-21-29-93(184)129(224)158-51-97(192)159-69(9)109(204)175-90(128(223)183-108(68(8)11-2)133(228)178-89)62-234-236-64-92(135(230)185-42-22-30-94(185)130(225)169-75(119(214)182-107)25-14-17-37-141)180-131(226)106(66(5)6)181-102(197)50-152-96(191)49-153-112(207)81(46-103(198)199)170-124(219)85(57-187)163-101(196)54-156-113(208)84(56-186)162-100(195)55-157-114(87)209/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-141H2,1-9H3,(H2,142,190)(H,152,191)(H,153,207)(H,154,205)(H,155,206)(H,156,208)(H,157,209)(H,158,224)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,204)(H,176,216)(H,177,213)(H,178,228)(H,179,218)(H,180,226)(H,181,197)(H,182,214)(H,183,223)(H,198,199)(H,200,201)(H,202,203)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1

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InChIKey: IUXJOZOFQRGCGE-YKZDDKAVSA-N

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Reference

PubChem CID: 56670408

NPASS: NPC484078

Source

Properties Information

Molecule Weight: 3452.987999999993

TPSA: 1584.1599999999994

MolLogP: 7.255680000000013

Number of H-Donors: 53

Number of H-Acceptors: 54

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
None ADMET Stability nan % 10.1021/acs.jmedchem.2c01080
None Unchecked IC50 0.03 nM 10.1021/np1000413
None Unchecked Inhibition nan % 10.1021/acs.jnatprod.8b00716
None Unchecked Ki 129.0 nM 10.1021/acs.jmedchem.2c01080

Metabolism Information