NPASS drugs

Drug Information

Drug ID:	NPD7339
Drug Name:
Molecular Formula:	C29H50O
Canonical SMILES:	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
Standard InCHI:	"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1"
Standard InCHIKey:	KZJWDPNRJALLNS-VJSFXXLFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7339

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	88668
0.1-0.2	107134
0.2-0.3	13187
0.3-0.4	1543
0.4-0.5	555
0.5-0.6	0
0.6-0.7	0
0.7-0.8	144
0.8-0.85	22
0.85-0.9	17
0.9-0.95	0
0.95-1	17

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
High Similarity	1.0	NPC230301
High Similarity	1.0	NPC108367
High Similarity	1.0	NPC290613
High Similarity	1.0	NPC249045
High Similarity	1.0	NPC325919
High Similarity	1.0	NPC177116
High Similarity	1.0	NPC159362
High Similarity	1.0	NPC29
High Similarity	1.0	NPC288035
High Similarity	1.0	NPC306478
High Similarity	1.0	NPC126803
High Similarity	1.0	NPC157192
High Similarity	1.0	NPC27657
High Similarity	1.0	NPC16943
High Similarity	1.0	NPC83089
High Similarity	1.0	NPC587637
High Similarity	1.0	NPC605594
High Similarity	0.898	NPC493888
High Similarity	0.8936	NPC210796
High Similarity	0.8936	NPC162742
High Similarity	0.8936	NPC146728
High Similarity	0.8936	NPC304309
High Similarity	0.8936	NPC174213
High Similarity	0.8936	NPC470228
High Similarity	0.8936	NPC51357
High Similarity	0.8936	NPC234247
High Similarity	0.8936	NPC64434
High Similarity	0.8936	NPC548566
High Similarity	0.8936	NPC557976
High Similarity	0.8936	NPC585500
High Similarity	0.8936	NPC602285
High Similarity	0.875	NPC292421
High Similarity	0.875	NPC558039
High Similarity	0.8542	NPC160720
Intermediate Similarity	0.84	NPC160
Intermediate Similarity	0.84	NPC284050
Intermediate Similarity	0.84	NPC285893
Intermediate Similarity	0.84	NPC317429
Intermediate Similarity	0.84	NPC211754
Intermediate Similarity	0.84	NPC199883
Intermediate Similarity	0.84	NPC148518
Intermediate Similarity	0.8367	NPC34019
Intermediate Similarity	0.8367	NPC531077
Intermediate Similarity	0.8235	NPC158961
Intermediate Similarity	0.8235	NPC95713
Intermediate Similarity	0.82	NPC40650
Intermediate Similarity	0.8077	NPC129241
Intermediate Similarity	0.8077	NPC105472
Intermediate Similarity	0.8077	NPC157523
Intermediate Similarity	0.8039	NPC198968
Intermediate Similarity	0.8039	NPC573464
Intermediate Similarity	0.8	NPC22105
Intermediate Similarity	0.8	NPC107059
Intermediate Similarity	0.8	NPC222065
Intermediate Similarity	0.8	NPC498676
Intermediate Similarity	0.8	NPC602989
Intermediate Similarity	0.7885	NPC27484
Intermediate Similarity	0.7885	NPC77974
Intermediate Similarity	0.7843	NPC20012
Intermediate Similarity	0.7843	NPC128653
Intermediate Similarity	0.7843	NPC293276
Intermediate Similarity	0.7843	NPC136188
Intermediate Similarity	0.7843	NPC28657
Intermediate Similarity	0.7843	NPC207057
Intermediate Similarity	0.7843	NPC474216
Intermediate Similarity	0.7843	NPC45295
Intermediate Similarity	0.7843	NPC321251
Intermediate Similarity	0.7843	NPC288963
Intermediate Similarity	0.7843	NPC326948
Intermediate Similarity	0.7843	NPC544489
Intermediate Similarity	0.7843	NPC590527
Intermediate Similarity	0.7843	NPC611927
Intermediate Similarity	0.7736	NPC170157
Intermediate Similarity	0.7736	NPC54350
Intermediate Similarity	0.7736	NPC501315
Intermediate Similarity	0.7692	NPC161193
Intermediate Similarity	0.7692	NPC16511
Intermediate Similarity	0.7692	NPC106770
Intermediate Similarity	0.7692	NPC22293
Intermediate Similarity	0.7692	NPC98682
Intermediate Similarity	0.7692	NPC238379
Intermediate Similarity	0.7692	NPC187605
Intermediate Similarity	0.7692	NPC32710
Intermediate Similarity	0.7692	NPC192858
Intermediate Similarity	0.7692	NPC278775
Intermediate Similarity	0.7692	NPC134847
Intermediate Similarity	0.7692	NPC217531
Intermediate Similarity	0.7692	NPC143203
Intermediate Similarity	0.7692	NPC327488
Intermediate Similarity	0.7692	NPC224430
Intermediate Similarity	0.7692	NPC232299
Intermediate Similarity	0.7692	NPC299453
Intermediate Similarity	0.7692	NPC102622
Intermediate Similarity	0.7692	NPC207126
Intermediate Similarity	0.7692	NPC520949
Intermediate Similarity	0.7692	NPC521964
Intermediate Similarity	0.7692	NPC565881
Intermediate Similarity	0.7692	NPC573326
Intermediate Similarity	0.7692	NPC575637
Intermediate Similarity	0.7692	NPC584190
Intermediate Similarity	0.7692	NPC597193
Intermediate Similarity	0.7647	NPC58208
Intermediate Similarity	0.7647	NPC67816
Intermediate Similarity	0.7647	NPC557306
Intermediate Similarity	0.7593	NPC504288
Intermediate Similarity	0.7547	NPC287064
Intermediate Similarity	0.7547	NPC241290
Intermediate Similarity	0.7547	NPC321807
Intermediate Similarity	0.7547	NPC164840
Intermediate Similarity	0.7547	NPC80607
Intermediate Similarity	0.7547	NPC248465
Intermediate Similarity	0.7547	NPC484739
Intermediate Similarity	0.7547	NPC148853
Intermediate Similarity	0.7547	NPC310801
Intermediate Similarity	0.7547	NPC30560
Intermediate Similarity	0.7547	NPC209944
Intermediate Similarity	0.7547	NPC155986
Intermediate Similarity	0.7547	NPC126574
Intermediate Similarity	0.7547	NPC178639
Intermediate Similarity	0.7547	NPC136380
Intermediate Similarity	0.7547	NPC234691
Intermediate Similarity	0.7547	NPC491276
Intermediate Similarity	0.7547	NPC499006
Intermediate Similarity	0.7547	NPC575757
Intermediate Similarity	0.7547	NPC603582
Intermediate Similarity	0.75	NPC97603
Intermediate Similarity	0.7455	NPC505604
Intermediate Similarity	0.7451	NPC207023
Intermediate Similarity	0.7451	NPC326409
Intermediate Similarity	0.7451	NPC225405
Intermediate Similarity	0.7451	NPC79406
Intermediate Similarity	0.7451	NPC219601
Intermediate Similarity	0.7451	NPC260619
Intermediate Similarity	0.7451	NPC217210
Intermediate Similarity	0.7451	NPC230242
Intermediate Similarity	0.7451	NPC35699
Intermediate Similarity	0.7451	NPC494192
Intermediate Similarity	0.7451	NPC515965
Intermediate Similarity	0.7451	NPC539977
Intermediate Similarity	0.7451	NPC573709
Intermediate Similarity	0.7451	NPC581597
Intermediate Similarity	0.7407	NPC321381
Intermediate Similarity	0.7407	NPC115984
Intermediate Similarity	0.7407	NPC221053
Intermediate Similarity	0.7407	NPC506797
Intermediate Similarity	0.7407	NPC555654
Intermediate Similarity	0.7407	NPC600858
Intermediate Similarity	0.74	NPC496700
Intermediate Similarity	0.7358	NPC13362
Intermediate Similarity	0.7358	NPC150398
Intermediate Similarity	0.7358	NPC328788
Intermediate Similarity	0.7358	NPC166190
Intermediate Similarity	0.7358	NPC147475
Intermediate Similarity	0.7358	NPC177446
Intermediate Similarity	0.7358	NPC113733
Intermediate Similarity	0.7358	NPC37164
Intermediate Similarity	0.7358	NPC101584
Intermediate Similarity	0.7358	NPC48948
Intermediate Similarity	0.7358	NPC310465
Intermediate Similarity	0.7358	NPC81058
Intermediate Similarity	0.7358	NPC88152
Intermediate Similarity	0.7358	NPC139940
Intermediate Similarity	0.7358	NPC307497
Intermediate Similarity	0.7358	NPC211976
Intermediate Similarity	0.7358	NPC289668
Intermediate Similarity	0.7358	NPC14042
Intermediate Similarity	0.7358	NPC228513
Intermediate Similarity	0.7358	NPC236135
Intermediate Similarity	0.7358	NPC72042
Intermediate Similarity	0.7358	NPC509491
Intermediate Similarity	0.7358	NPC528739
Intermediate Similarity	0.7358	NPC530750
Intermediate Similarity	0.7358	NPC560245
Intermediate Similarity	0.7358	NPC578885
Intermediate Similarity	0.7358	NPC580234
Intermediate Similarity	0.7358	NPC605459
Intermediate Similarity	0.7273	NPC77380
Intermediate Similarity	0.7273	NPC205777
Intermediate Similarity	0.7273	NPC59453
Intermediate Similarity	0.7273	NPC503934
Intermediate Similarity	0.7273	NPC509998
Intermediate Similarity	0.7273	NPC522955
Intermediate Similarity	0.7273	NPC591227
Intermediate Similarity	0.7222	NPC264245
Intermediate Similarity	0.7222	NPC506200
Intermediate Similarity	0.7222	NPC510139
Intermediate Similarity	0.7222	NPC548547
Intermediate Similarity	0.7222	NPC569451
Intermediate Similarity	0.717	NPC243337
Intermediate Similarity	0.717	NPC31249
Intermediate Similarity	0.717	NPC116053
Intermediate Similarity	0.717	NPC265636
Intermediate Similarity	0.717	NPC62128
Intermediate Similarity	0.717	NPC154330
Intermediate Similarity	0.717	NPC9202
Intermediate Similarity	0.717	NPC600329
Intermediate Similarity	0.7143	NPC319853
Intermediate Similarity	0.7143	NPC603646
Intermediate Similarity	0.7143	NPC542017
Intermediate Similarity	0.7143	NPC555147

Drug Structure

NPD7339 OpenBabel08211711362D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.6367 5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 6.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 5.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 3.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 4.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1814 4.7132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.9769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6929 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3864 1.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5395 0.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8466 0.4884 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 -2.5398 1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5381 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 4 1 1 0 0 0 20 25 1 0 0 0 0 21 7 1 6 0 0 0 22 28 1 0 0 0 0 23 30 1 6 0 0 0 24 11 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 6 0 0 0 26 29 1 6 0 0 0 27 28 1 6 0 0 0 28 5 1 6 0 0 0 29 6 1 6 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016573
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	222284
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.39
ALogP	1.3
MLogP	4.54
XLogP	11.595
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	20.23
RO5 Violation	1