NPASS drugs

Drug Information

Drug ID:	NPD7516
Drug Name:	Cymarin
Molecular Formula:	C30H46O9
Canonical SMILES:	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)OC)O[C@@H]([C@H]1O)C
Standard InCHI:	"InChI=1S/C30H46O9/c1-17-26(32)23(35-3)14-25(38-17)39-19-5-12-30(36-4)22-6-9-27(2)20(18-13-24(31)37-16-18)8-11-29(27,34)21(22)7-10-28(30,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21-,22+,23+,25+,26-,27-,28+,29+,30+/m1/s1"
Standard InCHIKey:	UWRLEUQPRUZEBA-NECIELHISA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7516

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	51659
0.1-0.2	145335
0.2-0.3	13864
0.3-0.4	402
0.4-0.5	348
0.5-0.6	88
0.6-0.7	17
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7195	NPC158768
Intermediate Similarity	0.7195	NPC264639
Intermediate Similarity	0.7195	NPC34390
Intermediate Similarity	0.7195	NPC88631
Intermediate Similarity	0.7195	NPC139929
Intermediate Similarity	0.7195	NPC78367
Intermediate Similarity	0.7195	NPC52324
Intermediate Similarity	0.7195	NPC47885
Intermediate Similarity	0.7024	NPC161171
Intermediate Similarity	0.7024	NPC159730
Intermediate Similarity	0.7024	NPC103619
Intermediate Similarity	0.7024	NPC327216
Intermediate Similarity	0.7024	NPC34071
Intermediate Similarity	0.7024	NPC180079
Intermediate Similarity	0.7024	NPC263809
Intermediate Similarity	0.7024	NPC167114
Intermediate Similarity	0.7024	NPC322951
Intermediate Similarity	0.7024	NPC9465
Intermediate Similarity	0.7024	NPC288245
Intermediate Similarity	0.7024	NPC528259
Intermediate Similarity	0.7024	NPC529883
Remote Similarity	0.6512	NPC84949
Remote Similarity	0.6512	NPC277628
Remote Similarity	0.6512	NPC480562
Remote Similarity	0.6512	NPC74945
Remote Similarity	0.6512	NPC31354
Remote Similarity	0.6512	NPC69576
Remote Similarity	0.6512	NPC143797
Remote Similarity	0.6512	NPC174052
Remote Similarity	0.6437	NPC484212
Remote Similarity	0.6364	NPC483822
Remote Similarity	0.6067	NPC263072
Remote Similarity	0.6067	NPC90945
Remote Similarity	0.6067	NPC140887
Remote Similarity	0.6067	NPC493492
Remote Similarity	0.6067	NPC574113
Remote Similarity	0.6067	NPC593625
Remote Similarity	0.6	NPC297498
Remote Similarity	0.596	NPC329636
Remote Similarity	0.596	NPC585533
Remote Similarity	0.5889	NPC96979
Remote Similarity	0.5889	NPC514590
Remote Similarity	0.5889	NPC565896
Remote Similarity	0.5638	NPC551286
Remote Similarity	0.5638	NPC598369
Remote Similarity	0.5604	NPC152615
Remote Similarity	0.5591	NPC302864
Remote Similarity	0.5591	NPC216236
Remote Similarity	0.5506	NPC474418
Remote Similarity	0.5495	NPC6108
Remote Similarity	0.5495	NPC244063
Remote Similarity	0.5495	NPC89514
Remote Similarity	0.5495	NPC603964
Remote Similarity	0.5484	NPC260365
Remote Similarity	0.5435	NPC270426
Remote Similarity	0.5426	NPC51044
Remote Similarity	0.5426	NPC70897
Remote Similarity	0.5426	NPC138660
Remote Similarity	0.5426	NPC324938
Remote Similarity	0.5385	NPC139489
Remote Similarity	0.5385	NPC16920
Remote Similarity	0.5385	NPC93361
Remote Similarity	0.5385	NPC234796
Remote Similarity	0.5385	NPC27613
Remote Similarity	0.5385	NPC101638
Remote Similarity	0.5385	NPC59541
Remote Similarity	0.5385	NPC294540
Remote Similarity	0.5385	NPC528731
Remote Similarity	0.5385	NPC576313
Remote Similarity	0.5376	NPC63988
Remote Similarity	0.5376	NPC318632
Remote Similarity	0.5376	NPC493036
Remote Similarity	0.5354	NPC66435
Remote Similarity	0.5354	NPC222736
Remote Similarity	0.5354	NPC41586
Remote Similarity	0.5354	NPC118715
Remote Similarity	0.5354	NPC198909
Remote Similarity	0.5354	NPC318618
Remote Similarity	0.5354	NPC229196
Remote Similarity	0.5326	NPC235842
Remote Similarity	0.5326	NPC99080
Remote Similarity	0.5326	NPC163982
Remote Similarity	0.5326	NPC74840
Remote Similarity	0.5275	NPC51898
Remote Similarity	0.5275	NPC99728
Remote Similarity	0.5275	NPC87250
Remote Similarity	0.5275	NPC244402
Remote Similarity	0.5275	NPC50305
Remote Similarity	0.5248	NPC108641
Remote Similarity	0.5248	NPC146857
Remote Similarity	0.5217	NPC309034
Remote Similarity	0.5217	NPC486129
Remote Similarity	0.5161	NPC83699
Remote Similarity	0.5161	NPC71747
Remote Similarity	0.5161	NPC157376
Remote Similarity	0.5161	NPC17896
Remote Similarity	0.5161	NPC230976
Remote Similarity	0.5161	NPC316995
Remote Similarity	0.5161	NPC284406
Remote Similarity	0.5161	NPC197707
Remote Similarity	0.5161	NPC251866
Remote Similarity	0.5161	NPC142066
Remote Similarity	0.5161	NPC603972
Remote Similarity	0.5161	NPC563227
Remote Similarity	0.5161	NPC570658
Remote Similarity	0.5161	NPC573529
Remote Similarity	0.5161	NPC575350
Remote Similarity	0.5161	NPC589152
Remote Similarity	0.5158	NPC484202
Remote Similarity	0.5155	NPC103534
Remote Similarity	0.5155	NPC44899
Remote Similarity	0.5155	NPC289445
Remote Similarity	0.5155	NPC107041
Remote Similarity	0.5155	NPC304260
Remote Similarity	0.5155	NPC29639
Remote Similarity	0.5155	NPC225163
Remote Similarity	0.5155	NPC150403
Remote Similarity	0.5155	NPC611408
Remote Similarity	0.5106	NPC10823
Remote Similarity	0.5106	NPC568364
Remote Similarity	0.5102	NPC91601
Remote Similarity	0.5098	NPC496370
Remote Similarity	0.5054	NPC84987
Remote Similarity	0.5053	NPC250556
Remote Similarity	0.5053	NPC540535
Remote Similarity	0.5053	NPC611593

Drug Structure

NPD7516 OpenBabel08211712022D 42 47 0 0 1 0 0 0 0 0999 V2000 -3.2651 -1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -0.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2612 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 0.9834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4096 -1.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8526 -1.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8525 -0.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8356 0.2175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7148 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.7441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5315 -0.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5570 -1.4769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8525 -0.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7051 -1.9688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4455 -0.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1899 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -2.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7980 0.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 0.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -0.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 1.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -3.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 1 1 6 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 1 0 0 0 20 27 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 1 0 0 0 23 26 1 0 0 0 0 23 35 1 1 0 0 0 24 31 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 6 0 0 0 26 32 1 1 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 28 33 1 0 0 0 0 29 34 1 1 0 0 0 30 36 1 1 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.31
ALogP	-1.7748
MLogP	3.77
XLogP	1.431
HDA	9
HBD	3
Rotatable Bonds	12
TPSA	123.91
RO5 Violation	0