NPASS drugs

Drug Information

Drug ID:	NPD5764
Drug Name:
Molecular Formula:	C23H34O5
Canonical SMILES:	CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
Standard InCHI:	InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
Standard InCHIKey:	AJLFOPYRIVGYMJ-INTXDZFKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5764

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	115
0.1-0.2	564
0.2-0.3	2401
0.3-0.4	4957
0.4-0.5	11381
0.5-0.6	5354
0.6-0.7	5056
0.7-0.8	1051
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	4

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC97577
High Similarity	0.9765	NPC36491
High Similarity	0.9529	NPC256902
High Similarity	0.9529	NPC118193
High Similarity	0.8736	NPC475753
Intermediate Similarity	0.8427	NPC86005
Intermediate Similarity	0.8202	NPC76333
Intermediate Similarity	0.8085	NPC80365
Intermediate Similarity	0.8046	NPC103634
Intermediate Similarity	0.8022	NPC477959
Intermediate Similarity	0.8021	NPC21728
Intermediate Similarity	0.7955	NPC14044
Intermediate Similarity	0.7955	NPC172309
Intermediate Similarity	0.7955	NPC117960
Intermediate Similarity	0.7952	NPC320119
Intermediate Similarity	0.7931	NPC158565
Intermediate Similarity	0.7917	NPC120708
Intermediate Similarity	0.7912	NPC476982
Intermediate Similarity	0.7912	NPC262085
Intermediate Similarity	0.7912	NPC116575
Intermediate Similarity	0.7872	NPC301244
Intermediate Similarity	0.7865	NPC73882
Intermediate Similarity	0.7849	NPC471342
Intermediate Similarity	0.7849	NPC469866
Intermediate Similarity	0.7835	NPC475438
Intermediate Similarity	0.7812	NPC195715
Intermediate Similarity	0.7791	NPC239127
Intermediate Similarity	0.7791	NPC469514
Intermediate Similarity	0.7778	NPC469657
Intermediate Similarity	0.7778	NPC244456
Intermediate Similarity	0.7778	NPC476983
Intermediate Similarity	0.7766	NPC313670
Intermediate Similarity	0.7753	NPC476988
Intermediate Similarity	0.7742	NPC24816
Intermediate Similarity	0.7732	NPC195645
Intermediate Similarity	0.7732	NPC165332
Intermediate Similarity	0.7732	NPC471153
Intermediate Similarity	0.7732	NPC469528
Intermediate Similarity	0.7732	NPC469369
Intermediate Similarity	0.7732	NPC180722
Intermediate Similarity	0.7727	NPC100906
Intermediate Similarity	0.7723	NPC213366
Intermediate Similarity	0.7717	NPC325594
Intermediate Similarity	0.7717	NPC476104
Intermediate Similarity	0.7717	NPC73038
Intermediate Similarity	0.7708	NPC474529
Intermediate Similarity	0.7708	NPC78580
Intermediate Similarity	0.7708	NPC23621
Intermediate Similarity	0.7708	NPC184006
Intermediate Similarity	0.77	NPC473163
Intermediate Similarity	0.77	NPC475558
Intermediate Similarity	0.77	NPC473788
Intermediate Similarity	0.7684	NPC155120
Intermediate Similarity	0.7684	NPC324341
Intermediate Similarity	0.7684	NPC966
Intermediate Similarity	0.7684	NPC471588
Intermediate Similarity	0.7684	NPC26888
Intermediate Similarity	0.7684	NPC6255
Intermediate Similarity	0.7684	NPC228784
Intermediate Similarity	0.7684	NPC288833
Intermediate Similarity	0.7684	NPC282616
Intermediate Similarity	0.7674	NPC255060
Intermediate Similarity	0.7664	NPC476963
Intermediate Similarity	0.766	NPC474700
Intermediate Similarity	0.766	NPC77168
Intermediate Similarity	0.766	NPC84271
Intermediate Similarity	0.766	NPC212598
Intermediate Similarity	0.766	NPC102414
Intermediate Similarity	0.7634	NPC298904
Intermediate Similarity	0.7634	NPC477926
Intermediate Similarity	0.7629	NPC23241
Intermediate Similarity	0.7629	NPC317586
Intermediate Similarity	0.7629	NPC470016
Intermediate Similarity	0.7629	NPC134067
Intermediate Similarity	0.7629	NPC263347
Intermediate Similarity	0.7629	NPC88310
Intermediate Similarity	0.7624	NPC90177
Intermediate Similarity	0.7614	NPC4827
Intermediate Similarity	0.7614	NPC127526
Intermediate Similarity	0.7614	NPC121200
Intermediate Similarity	0.7609	NPC474369
Intermediate Similarity	0.7609	NPC471344
Intermediate Similarity	0.7604	NPC86368
Intermediate Similarity	0.7593	NPC476959
Intermediate Similarity	0.7582	NPC476100
Intermediate Similarity	0.7582	NPC312480
Intermediate Similarity	0.7579	NPC111585
Intermediate Similarity	0.7579	NPC474728
Intermediate Similarity	0.7579	NPC172361
Intermediate Similarity	0.7579	NPC46281
Intermediate Similarity	0.7579	NPC148414
Intermediate Similarity	0.7579	NPC175628
Intermediate Similarity	0.7579	NPC111110
Intermediate Similarity	0.7579	NPC20388
Intermediate Similarity	0.7579	NPC470589
Intermediate Similarity	0.7579	NPC86372
Intermediate Similarity	0.7579	NPC126369
Intermediate Similarity	0.7576	NPC58942
Intermediate Similarity	0.7576	NPC164349
Intermediate Similarity	0.7576	NPC477813
Intermediate Similarity	0.7576	NPC260149
Intermediate Similarity	0.7576	NPC471717
Intermediate Similarity	0.757	NPC473898
Intermediate Similarity	0.7558	NPC330016
Intermediate Similarity	0.7558	NPC476649
Intermediate Similarity	0.7556	NPC327002
Intermediate Similarity	0.7556	NPC14151
Intermediate Similarity	0.7556	NPC473420
Intermediate Similarity	0.7556	NPC142163
Intermediate Similarity	0.7553	NPC474511
Intermediate Similarity	0.7553	NPC242864
Intermediate Similarity	0.7553	NPC1753
Intermediate Similarity	0.7551	NPC173272
Intermediate Similarity	0.7551	NPC9487
Intermediate Similarity	0.7551	NPC476327
Intermediate Similarity	0.7551	NPC476318
Intermediate Similarity	0.7551	NPC98874
Intermediate Similarity	0.7551	NPC132824
Intermediate Similarity	0.7551	NPC269492
Intermediate Similarity	0.7551	NPC88847
Intermediate Similarity	0.7549	NPC96268
Intermediate Similarity	0.7549	NPC239162
Intermediate Similarity	0.7549	NPC475036
Intermediate Similarity	0.7528	NPC308545
Intermediate Similarity	0.7528	NPC82488
Intermediate Similarity	0.7528	NPC327674
Intermediate Similarity	0.7527	NPC82979
Intermediate Similarity	0.7526	NPC470958
Intermediate Similarity	0.7526	NPC222047
Intermediate Similarity	0.7526	NPC240617
Intermediate Similarity	0.7526	NPC470957
Intermediate Similarity	0.7526	NPC209868
Intermediate Similarity	0.7526	NPC469406
Intermediate Similarity	0.7526	NPC166906
Intermediate Similarity	0.75	NPC470590
Intermediate Similarity	0.75	NPC297265
Intermediate Similarity	0.75	NPC471343
Intermediate Similarity	0.75	NPC9868
Intermediate Similarity	0.75	NPC60755
Intermediate Similarity	0.75	NPC77099
Intermediate Similarity	0.75	NPC35751
Intermediate Similarity	0.75	NPC281296
Intermediate Similarity	0.75	NPC475156
Intermediate Similarity	0.75	NPC285184
Intermediate Similarity	0.75	NPC472972
Intermediate Similarity	0.75	NPC476299
Intermediate Similarity	0.75	NPC469867
Intermediate Similarity	0.75	NPC220155
Intermediate Similarity	0.75	NPC89171
Intermediate Similarity	0.75	NPC295799
Intermediate Similarity	0.75	NPC473576
Intermediate Similarity	0.75	NPC474012
Intermediate Similarity	0.75	NPC476802
Intermediate Similarity	0.7475	NPC473456
Intermediate Similarity	0.7475	NPC26413
Intermediate Similarity	0.7475	NPC285513
Intermediate Similarity	0.7475	NPC254496
Intermediate Similarity	0.7475	NPC89225
Intermediate Similarity	0.7475	NPC158347
Intermediate Similarity	0.7474	NPC143232
Intermediate Similarity	0.7474	NPC474889
Intermediate Similarity	0.7474	NPC270768
Intermediate Similarity	0.7474	NPC234346
Intermediate Similarity	0.7474	NPC59263
Intermediate Similarity	0.7474	NPC61543
Intermediate Similarity	0.7474	NPC475921
Intermediate Similarity	0.7474	NPC161751
Intermediate Similarity	0.7474	NPC121798
Intermediate Similarity	0.7474	NPC263393
Intermediate Similarity	0.7474	NPC474686
Intermediate Similarity	0.7474	NPC127689
Intermediate Similarity	0.7474	NPC474570
Intermediate Similarity	0.7474	NPC225585
Intermediate Similarity	0.7474	NPC474704
Intermediate Similarity	0.7474	NPC95246
Intermediate Similarity	0.7474	NPC130520
Intermediate Similarity	0.7474	NPC470588
Intermediate Similarity	0.7474	NPC198664
Intermediate Similarity	0.7474	NPC274330
Intermediate Similarity	0.7474	NPC474972
Intermediate Similarity	0.7474	NPC293048
Intermediate Similarity	0.7473	NPC15910
Intermediate Similarity	0.7473	NPC474979
Intermediate Similarity	0.7453	NPC474315
Intermediate Similarity	0.7451	NPC159442
Intermediate Similarity	0.7449	NPC473240
Intermediate Similarity	0.7449	NPC148523
Intermediate Similarity	0.7449	NPC266899
Intermediate Similarity	0.7449	NPC469599
Intermediate Similarity	0.7449	NPC45324
Intermediate Similarity	0.7449	NPC48330
Intermediate Similarity	0.7449	NPC209355
Intermediate Similarity	0.7449	NPC222845
Intermediate Similarity	0.7449	NPC32118
Intermediate Similarity	0.7449	NPC162001
Intermediate Similarity	0.7447	NPC187376
Intermediate Similarity	0.7447	NPC158141
Intermediate Similarity	0.7447	NPC159046
Intermediate Similarity	0.7447	NPC96496
Intermediate Similarity	0.7447	NPC71507

Drug Structure

NPD5764 OpenBabel08211708292D 29 31 0 0 1 0 0 0 0 0999 V2000 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 1 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 2 1 1 0 0 0 14 23 1 0 0 0 0 15 3 1 1 0 0 0 15 19 1 0 0 0 0 17 24 1 1 0 0 0 18 10 1 6 0 0 0 18 27 1 0 0 0 0 19 11 1 1 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 6 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 16 1 6 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003318
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	64715
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.24
ALogP	-0.5206
MLogP	3.44
XLogP	4.07
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	72.83
RO5 Violation	0