NPASS drugs

Drug Information

Drug ID:	NPD7285
Drug Name:
Molecular Formula:	C29H38O4
Canonical SMILES:	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C
Standard InCHI:	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Standard InCHIKey:	KQJSQWZMSAGSHN-JJWQIEBTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7285

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	134
0.1-0.2	752
0.2-0.3	2809
0.3-0.4	7840
0.4-0.5	9533
0.5-0.6	5272
0.6-0.7	3418
0.7-0.8	991
0.8-0.85	102
0.85-0.9	28
0.9-0.95	7
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	NPC112454
High Similarity	0.9765	NPC470036
High Similarity	0.9765	NPC174167
High Similarity	0.9651	NPC263780
High Similarity	0.9432	NPC777
High Similarity	0.9302	NPC68148
High Similarity	0.9302	NPC65615
High Similarity	0.9048	NPC53733
High Similarity	0.9048	NPC105803
High Similarity	0.9036	NPC475863
High Similarity	0.9	NPC147232
High Similarity	0.8989	NPC211230
High Similarity	0.8941	NPC96095
High Similarity	0.8916	NPC287063
High Similarity	0.8889	NPC474882
High Similarity	0.8837	NPC474680
High Similarity	0.8837	NPC474537
High Similarity	0.8824	NPC70834
High Similarity	0.881	NPC471898
High Similarity	0.881	NPC470034
High Similarity	0.8795	NPC192329
High Similarity	0.8706	NPC251779
High Similarity	0.8706	NPC69101
High Similarity	0.869	NPC18955
High Similarity	0.8681	NPC474328
High Similarity	0.8646	NPC213366
High Similarity	0.8605	NPC309309
High Similarity	0.8605	NPC291999
High Similarity	0.8588	NPC225515
High Similarity	0.8588	NPC263272
High Similarity	0.8588	NPC267691
High Similarity	0.8588	NPC274050
High Similarity	0.8588	NPC162632
High Similarity	0.8588	NPC142244
High Similarity	0.8588	NPC55869
High Similarity	0.8588	NPC278459
High Similarity	0.8571	NPC199595
High Similarity	0.8556	NPC252737
High Similarity	0.8506	NPC53385
Intermediate Similarity	0.8478	NPC23170
Intermediate Similarity	0.8471	NPC37038
Intermediate Similarity	0.8471	NPC108955
Intermediate Similarity	0.8452	NPC260385
Intermediate Similarity	0.8452	NPC110094
Intermediate Similarity	0.8452	NPC280654
Intermediate Similarity	0.8452	NPC30321
Intermediate Similarity	0.8444	NPC477973
Intermediate Similarity	0.8434	NPC92080
Intermediate Similarity	0.8409	NPC33881
Intermediate Similarity	0.8409	NPC469993
Intermediate Similarity	0.8353	NPC27817
Intermediate Similarity	0.8353	NPC231431
Intermediate Similarity	0.8353	NPC16394
Intermediate Similarity	0.8352	NPC46441
Intermediate Similarity	0.8333	NPC1753
Intermediate Similarity	0.8333	NPC471899
Intermediate Similarity	0.8333	NPC474511
Intermediate Similarity	0.8333	NPC471897
Intermediate Similarity	0.8333	NPC165711
Intermediate Similarity	0.8333	NPC474474
Intermediate Similarity	0.8333	NPC107039
Intermediate Similarity	0.8315	NPC56588
Intermediate Similarity	0.828	NPC80365
Intermediate Similarity	0.828	NPC160413
Intermediate Similarity	0.8261	NPC474525
Intermediate Similarity	0.8261	NPC301244
Intermediate Similarity	0.8261	NPC4036
Intermediate Similarity	0.8261	NPC233455
Intermediate Similarity	0.8261	NPC145067
Intermediate Similarity	0.8261	NPC158030
Intermediate Similarity	0.8261	NPC65120
Intermediate Similarity	0.8256	NPC477057
Intermediate Similarity	0.8256	NPC104545
Intermediate Similarity	0.8242	NPC474700
Intermediate Similarity	0.8235	NPC189485
Intermediate Similarity	0.8235	NPC74410
Intermediate Similarity	0.8222	NPC158141
Intermediate Similarity	0.8222	NPC71507
Intermediate Similarity	0.8222	NPC477228
Intermediate Similarity	0.8222	NPC173089
Intermediate Similarity	0.8214	NPC309399
Intermediate Similarity	0.8214	NPC112680
Intermediate Similarity	0.8214	NPC89294
Intermediate Similarity	0.8214	NPC180886
Intermediate Similarity	0.8202	NPC6185
Intermediate Similarity	0.8202	NPC263997
Intermediate Similarity	0.8202	NPC241512
Intermediate Similarity	0.8202	NPC132228
Intermediate Similarity	0.8202	NPC8518
Intermediate Similarity	0.8182	NPC69279
Intermediate Similarity	0.8182	NPC168188
Intermediate Similarity	0.8182	NPC102197
Intermediate Similarity	0.8182	NPC83569
Intermediate Similarity	0.8182	NPC470015
Intermediate Similarity	0.8182	NPC200752
Intermediate Similarity	0.8172	NPC295643
Intermediate Similarity	0.8172	NPC272075
Intermediate Similarity	0.8172	NPC214756
Intermediate Similarity	0.8163	NPC179208
Intermediate Similarity	0.8161	NPC121984
Intermediate Similarity	0.8161	NPC221647
Intermediate Similarity	0.8132	NPC72397
Intermediate Similarity	0.8132	NPC230387
Intermediate Similarity	0.8105	NPC9487
Intermediate Similarity	0.8105	NPC157113
Intermediate Similarity	0.8105	NPC62516
Intermediate Similarity	0.8105	NPC88847
Intermediate Similarity	0.809	NPC156981
Intermediate Similarity	0.8085	NPC74751
Intermediate Similarity	0.8068	NPC310989
Intermediate Similarity	0.8068	NPC103486
Intermediate Similarity	0.8068	NPC260956
Intermediate Similarity	0.8068	NPC320514
Intermediate Similarity	0.8065	NPC230064
Intermediate Similarity	0.8065	NPC38754
Intermediate Similarity	0.8065	NPC204341
Intermediate Similarity	0.8046	NPC267517
Intermediate Similarity	0.8046	NPC26139
Intermediate Similarity	0.8046	NPC2482
Intermediate Similarity	0.8043	NPC143232
Intermediate Similarity	0.8043	NPC474918
Intermediate Similarity	0.8043	NPC161751
Intermediate Similarity	0.8043	NPC474686
Intermediate Similarity	0.8043	NPC474972
Intermediate Similarity	0.8043	NPC198664
Intermediate Similarity	0.8043	NPC95246
Intermediate Similarity	0.8043	NPC281524
Intermediate Similarity	0.8043	NPC274330
Intermediate Similarity	0.8023	NPC476808
Intermediate Similarity	0.8022	NPC136948
Intermediate Similarity	0.8021	NPC21728
Intermediate Similarity	0.8	NPC69143
Intermediate Similarity	0.8	NPC110725
Intermediate Similarity	0.8	NPC29447
Intermediate Similarity	0.8	NPC148523
Intermediate Similarity	0.8	NPC292589
Intermediate Similarity	0.8	NPC139570
Intermediate Similarity	0.8	NPC311702
Intermediate Similarity	0.8	NPC295347
Intermediate Similarity	0.8	NPC94531
Intermediate Similarity	0.8	NPC123319
Intermediate Similarity	0.7979	NPC133579
Intermediate Similarity	0.7979	NPC474806
Intermediate Similarity	0.7978	NPC49019
Intermediate Similarity	0.7976	NPC301065
Intermediate Similarity	0.7957	NPC291028
Intermediate Similarity	0.7957	NPC111110
Intermediate Similarity	0.7957	NPC126369
Intermediate Similarity	0.7957	NPC470589
Intermediate Similarity	0.7957	NPC474728
Intermediate Similarity	0.7957	NPC198818
Intermediate Similarity	0.7957	NPC193750
Intermediate Similarity	0.7955	NPC477372
Intermediate Similarity	0.7955	NPC201912
Intermediate Similarity	0.7955	NPC38350
Intermediate Similarity	0.7955	NPC3915
Intermediate Similarity	0.7955	NPC147066
Intermediate Similarity	0.7935	NPC474512
Intermediate Similarity	0.7935	NPC473242
Intermediate Similarity	0.7935	NPC52169
Intermediate Similarity	0.7935	NPC290690
Intermediate Similarity	0.7935	NPC470629
Intermediate Similarity	0.7935	NPC182797
Intermediate Similarity	0.7935	NPC181225
Intermediate Similarity	0.7935	NPC17733
Intermediate Similarity	0.7917	NPC269492
Intermediate Similarity	0.7917	NPC98874
Intermediate Similarity	0.7912	NPC72638
Intermediate Similarity	0.7912	NPC229717
Intermediate Similarity	0.7912	NPC324063
Intermediate Similarity	0.7907	NPC472300
Intermediate Similarity	0.7895	NPC148964
Intermediate Similarity	0.7889	NPC171789
Intermediate Similarity	0.7889	NPC312660
Intermediate Similarity	0.7889	NPC180834
Intermediate Similarity	0.7882	NPC192540
Intermediate Similarity	0.7882	NPC279666
Intermediate Similarity	0.7882	NPC476844
Intermediate Similarity	0.7882	NPC175079
Intermediate Similarity	0.7872	NPC235704
Intermediate Similarity	0.7872	NPC470590
Intermediate Similarity	0.7872	NPC77099
Intermediate Similarity	0.7872	NPC6255
Intermediate Similarity	0.7872	NPC105189
Intermediate Similarity	0.7872	NPC187722
Intermediate Similarity	0.7872	NPC471588
Intermediate Similarity	0.7872	NPC285184
Intermediate Similarity	0.7872	NPC60755
Intermediate Similarity	0.7865	NPC238991
Intermediate Similarity	0.7865	NPC302661
Intermediate Similarity	0.7849	NPC64872
Intermediate Similarity	0.7849	NPC118011
Intermediate Similarity	0.7849	NPC470588
Intermediate Similarity	0.7849	NPC25906
Intermediate Similarity	0.7849	NPC127689
Intermediate Similarity	0.7849	NPC59263
Intermediate Similarity	0.7849	NPC290972
Intermediate Similarity	0.7849	NPC262043
Intermediate Similarity	0.7849	NPC61543
Intermediate Similarity	0.7849	NPC234346

Drug Structure

NPD7285 OpenBabel08211711362D 35 39 0 0 1 0 0 0 0 0999 V2000 -3.4641 -4.0000 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 2.2321 2.8660 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -0.8660 -2.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 0.8660 -1.5000 0.0000 C 0 0 0 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 -3.4641 -1.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -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 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 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 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 5 28 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 30 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 6 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 1 0 0 0 27 4 1 1 0 0 0 28 29 1 1 0 0 0 29 6 1 6 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122724
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.28
ALogP	2.4831
MLogP	4.21
XLogP	7.98
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	1