NPASS drugs

Drug Information

Drug ID:	NPD6123
Drug Name:
Molecular Formula:	C24H42O21
Canonical SMILES:	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	"InChI=1S/C24H42O21/c25-1-5-9(28)13(32)15(34)22(41-5)39-4-8-12(31)20(45-23-16(35)14(33)10(29)6(2-26)42-23)18(37)24(43-8)44-19-11(30)7(3-27)40-21(38)17(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+/m1/s1"
Standard InCHIKey:	WDQLRUYAYXDIFW-RWKIJVEZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6123

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	142186
0.1-0.2	49078
0.2-0.3	17221
0.3-0.4	2837
0.4-0.5	350
0.5-0.6	52
0.6-0.7	4
0.7-0.8	5
0.8-0.85	5
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	0.8125	NPC97480
Intermediate Similarity	0.8085	NPC22899
Intermediate Similarity	0.8085	NPC238346
Intermediate Similarity	0.8085	NPC22395
Intermediate Similarity	0.8085	NPC604425
Intermediate Similarity	0.7391	NPC12601
Intermediate Similarity	0.7391	NPC96725
Intermediate Similarity	0.7391	NPC218470
Intermediate Similarity	0.7391	NPC328885
Intermediate Similarity	0.7391	NPC508535
Remote Similarity	0.66	NPC558386
Remote Similarity	0.6038	NPC104564
Remote Similarity	0.6038	NPC18630
Remote Similarity	0.6038	NPC260935
Remote Similarity	0.5962	NPC228051
Remote Similarity	0.5962	NPC322992
Remote Similarity	0.5962	NPC89145
Remote Similarity	0.5962	NPC157514
Remote Similarity	0.5962	NPC231138
Remote Similarity	0.5962	NPC304825
Remote Similarity	0.5962	NPC78924
Remote Similarity	0.5962	NPC177875
Remote Similarity	0.5962	NPC269166
Remote Similarity	0.5962	NPC21079
Remote Similarity	0.5962	NPC272820
Remote Similarity	0.5962	NPC15825
Remote Similarity	0.5962	NPC152985
Remote Similarity	0.5962	NPC298003
Remote Similarity	0.5962	NPC309327
Remote Similarity	0.5962	NPC528341
Remote Similarity	0.5962	NPC587917
Remote Similarity	0.5962	NPC610234
Remote Similarity	0.5818	NPC601
Remote Similarity	0.5806	NPC19661
Remote Similarity	0.5789	NPC106073
Remote Similarity	0.5789	NPC98265
Remote Similarity	0.5789	NPC290816
Remote Similarity	0.5738	NPC511348
Remote Similarity	0.5738	NPC544915
Remote Similarity	0.5714	NPC28893
Remote Similarity	0.5714	NPC3933
Remote Similarity	0.5714	NPC130745
Remote Similarity	0.5714	NPC129155
Remote Similarity	0.5714	NPC282368
Remote Similarity	0.5714	NPC58045
Remote Similarity	0.5714	NPC193041
Remote Similarity	0.5645	NPC46663
Remote Similarity	0.5536	NPC64422
Remote Similarity	0.5536	NPC545604
Remote Similarity	0.5517	NPC275023
Remote Similarity	0.549	NPC528966
Remote Similarity	0.549	NPC559241
Remote Similarity	0.549	NPC583109
Remote Similarity	0.5469	NPC230576
Remote Similarity	0.5439	NPC304371
Remote Similarity	0.5439	NPC290724
Remote Similarity	0.5385	NPC145112
Remote Similarity	0.5385	NPC563839
Remote Similarity	0.5357	NPC46568
Remote Similarity	0.5357	NPC214758
Remote Similarity	0.5333	NPC518252
Remote Similarity	0.5283	NPC179155
Remote Similarity	0.5273	NPC170448
Remote Similarity	0.5263	NPC530665
Remote Similarity	0.5211	NPC182415
Remote Similarity	0.5179	NPC218296

Drug Structure

NPD6123 OpenBabel08211708292D 59 62 0 0 1 0 0 0 0 0999 V2000 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 39 1 0 0 0 0 5 1 1 1 0 0 0 5 9 1 0 0 0 0 5 41 1 0 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 42 1 0 0 0 0 7 3 1 1 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 8 4 1 6 0 0 0 8 12 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 6 0 0 0 10 14 1 0 0 0 0 10 29 1 1 0 0 0 11 19 1 0 0 0 0 11 30 1 6 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 6 0 0 0 15 22 1 0 0 0 0 15 34 1 6 0 0 0 16 23 1 0 0 0 0 16 35 1 1 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 6 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 1 0 0 0 19 44 1 1 0 0 0 20 45 1 6 0 0 0 21 38 1 1 0 0 0 21 40 1 0 0 0 0 22 39 1 1 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 45 1 6 0 0 0 24 43 1 0 0 0 0 24 44 1 6 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001532
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24777
ChEBI
CAS Number

Drug Properties

Molecular Weight	666.22
ALogP	-7.7541
MLogP	1.79
XLogP	-7.166
HDA	21
HBD	14
Rotatable Bonds	24
TPSA	347.83
RO5 Violation	2