NPASS drugs

Drug Information

Drug ID:	NPD7143
Drug Name:
Molecular Formula:	C28H44O
Canonical SMILES:	O[C@H]1CCC(=C)/C(=CC=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@H](/C=C/[C@@H](C(C)C)C)C)C)/C1
Standard InCHI:	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13-/t20-,22-,25-,26+,27-,28+/m0/s1
Standard InCHIKey:	MECHNRXZTMCUDQ-CLTZFDELSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7143

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	84
0.1-0.2	679
0.2-0.3	3806
0.3-0.4	11704
0.4-0.5	6724
0.5-0.6	5084
0.6-0.7	2204
0.7-0.8	505
0.8-0.85	74
0.85-0.9	14
0.9-0.95	8
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	NPC49422
High Similarity	1.0	NPC9161
High Similarity	0.9846	NPC167272
High Similarity	0.9846	NPC269877
High Similarity	0.9275	NPC27395
High Similarity	0.9275	NPC329090
High Similarity	0.9143	NPC319090
High Similarity	0.9143	NPC328104
High Similarity	0.9028	NPC18603
High Similarity	0.9028	NPC307965
High Similarity	0.9028	NPC76931
High Similarity	0.9014	NPC315261
High Similarity	0.875	NPC113733
High Similarity	0.8611	NPC136188
High Similarity	0.8611	NPC230301
High Similarity	0.8611	NPC471468
High Similarity	0.8611	NPC304309
High Similarity	0.8611	NPC285893
High Similarity	0.8611	NPC28657
High Similarity	0.8611	NPC134847
High Similarity	0.8611	NPC288035
High Similarity	0.8611	NPC22105
High Similarity	0.8611	NPC162742
High Similarity	0.8551	NPC160209
High Similarity	0.8533	NPC324772
High Similarity	0.8529	NPC149680
Intermediate Similarity	0.8493	NPC134330
Intermediate Similarity	0.8493	NPC321381
Intermediate Similarity	0.8493	NPC300324
Intermediate Similarity	0.8493	NPC107059
Intermediate Similarity	0.8493	NPC321016
Intermediate Similarity	0.8493	NPC129165
Intermediate Similarity	0.8493	NPC240604
Intermediate Similarity	0.8421	NPC320525
Intermediate Similarity	0.8378	NPC198968
Intermediate Similarity	0.8378	NPC34019
Intermediate Similarity	0.8378	NPC318495
Intermediate Similarity	0.8378	NPC155986
Intermediate Similarity	0.8356	NPC257347
Intermediate Similarity	0.8356	NPC471723
Intermediate Similarity	0.8356	NPC141071
Intermediate Similarity	0.8333	NPC68443
Intermediate Similarity	0.8333	NPC474140
Intermediate Similarity	0.831	NPC145498
Intermediate Similarity	0.8289	NPC241290
Intermediate Similarity	0.8289	NPC209944
Intermediate Similarity	0.8289	NPC164840
Intermediate Similarity	0.8289	NPC234193
Intermediate Similarity	0.8267	NPC473943
Intermediate Similarity	0.8267	NPC87604
Intermediate Similarity	0.8267	NPC205455
Intermediate Similarity	0.8267	NPC186191
Intermediate Similarity	0.8267	NPC477522
Intermediate Similarity	0.8267	NPC474216
Intermediate Similarity	0.8243	NPC189883
Intermediate Similarity	0.8243	NPC237460
Intermediate Similarity	0.8243	NPC247325
Intermediate Similarity	0.8243	NPC470362
Intermediate Similarity	0.8243	NPC244488
Intermediate Similarity	0.8205	NPC470384
Intermediate Similarity	0.8205	NPC320548
Intermediate Similarity	0.8194	NPC242001
Intermediate Similarity	0.8182	NPC264245
Intermediate Similarity	0.8182	NPC47761
Intermediate Similarity	0.8158	NPC81306
Intermediate Similarity	0.8158	NPC109546
Intermediate Similarity	0.8158	NPC28862
Intermediate Similarity	0.8158	NPC143182
Intermediate Similarity	0.8158	NPC47982
Intermediate Similarity	0.8158	NPC84694
Intermediate Similarity	0.8158	NPC328714
Intermediate Similarity	0.8116	NPC477009
Intermediate Similarity	0.8116	NPC238352
Intermediate Similarity	0.8101	NPC474493
Intermediate Similarity	0.8101	NPC238485
Intermediate Similarity	0.8082	NPC471799
Intermediate Similarity	0.8077	NPC49964
Intermediate Similarity	0.8077	NPC50964
Intermediate Similarity	0.8077	NPC201852
Intermediate Similarity	0.8056	NPC475728
Intermediate Similarity	0.8052	NPC26117
Intermediate Similarity	0.8028	NPC32055
Intermediate Similarity	0.8028	NPC208999
Intermediate Similarity	0.8026	NPC65897
Intermediate Similarity	0.8026	NPC138621
Intermediate Similarity	0.8026	NPC85346
Intermediate Similarity	0.8026	NPC285761
Intermediate Similarity	0.8026	NPC318136
Intermediate Similarity	0.8026	NPC167037
Intermediate Similarity	0.8026	NPC244385
Intermediate Similarity	0.8026	NPC302041
Intermediate Similarity	0.8026	NPC477514
Intermediate Similarity	0.8026	NPC275910
Intermediate Similarity	0.8026	NPC6978
Intermediate Similarity	0.8	NPC96319
Intermediate Similarity	0.8	NPC286669
Intermediate Similarity	0.8	NPC476039
Intermediate Similarity	0.8	NPC46160
Intermediate Similarity	0.8	NPC202642
Intermediate Similarity	0.8	NPC222366
Intermediate Similarity	0.7973	NPC471797
Intermediate Similarity	0.7973	NPC243342
Intermediate Similarity	0.7973	NPC477138
Intermediate Similarity	0.7973	NPC469533
Intermediate Similarity	0.7973	NPC469593
Intermediate Similarity	0.7973	NPC469534
Intermediate Similarity	0.7971	NPC225415
Intermediate Similarity	0.7971	NPC290367
Intermediate Similarity	0.7971	NPC309300
Intermediate Similarity	0.7949	NPC7505
Intermediate Similarity	0.7949	NPC470383
Intermediate Similarity	0.7949	NPC474531
Intermediate Similarity	0.7949	NPC474752
Intermediate Similarity	0.7949	NPC82986
Intermediate Similarity	0.7949	NPC209620
Intermediate Similarity	0.7949	NPC474683
Intermediate Similarity	0.7949	NPC23852
Intermediate Similarity	0.7949	NPC474759
Intermediate Similarity	0.7949	NPC474731
Intermediate Similarity	0.7941	NPC274704
Intermediate Similarity	0.7922	NPC30986
Intermediate Similarity	0.7922	NPC80530
Intermediate Similarity	0.7922	NPC1319
Intermediate Similarity	0.7922	NPC209430
Intermediate Similarity	0.7922	NPC273410
Intermediate Similarity	0.7895	NPC214570
Intermediate Similarity	0.7887	NPC45782
Intermediate Similarity	0.7887	NPC197805
Intermediate Similarity	0.7875	NPC231310
Intermediate Similarity	0.7875	NPC33913
Intermediate Similarity	0.7875	NPC205845
Intermediate Similarity	0.7867	NPC171148
Intermediate Similarity	0.7867	NPC322353
Intermediate Similarity	0.7867	NPC291503
Intermediate Similarity	0.7867	NPC118508
Intermediate Similarity	0.7867	NPC313179
Intermediate Similarity	0.7867	NPC121744
Intermediate Similarity	0.7867	NPC69383
Intermediate Similarity	0.7857	NPC19569
Intermediate Similarity	0.7848	NPC5985
Intermediate Similarity	0.7848	NPC189972
Intermediate Similarity	0.7848	NPC296701
Intermediate Similarity	0.7848	NPC20853
Intermediate Similarity	0.7848	NPC470614
Intermediate Similarity	0.7848	NPC218616
Intermediate Similarity	0.7848	NPC202389
Intermediate Similarity	0.7848	NPC101462
Intermediate Similarity	0.7848	NPC1272
Intermediate Similarity	0.7838	NPC182717
Intermediate Similarity	0.7826	NPC279200
Intermediate Similarity	0.7821	NPC236112
Intermediate Similarity	0.7821	NPC13554
Intermediate Similarity	0.7821	NPC236237
Intermediate Similarity	0.7821	NPC322313
Intermediate Similarity	0.7821	NPC102253
Intermediate Similarity	0.7794	NPC323153
Intermediate Similarity	0.7792	NPC312328
Intermediate Similarity	0.7778	NPC274448
Intermediate Similarity	0.7778	NPC157257
Intermediate Similarity	0.7778	NPC216460
Intermediate Similarity	0.7763	NPC73875
Intermediate Similarity	0.7763	NPC106432
Intermediate Similarity	0.775	NPC474634
Intermediate Similarity	0.775	NPC317458
Intermediate Similarity	0.775	NPC475789
Intermediate Similarity	0.775	NPC477818
Intermediate Similarity	0.7746	NPC250977
Intermediate Similarity	0.7733	NPC91858
Intermediate Similarity	0.7722	NPC6707
Intermediate Similarity	0.7711	NPC470542
Intermediate Similarity	0.7703	NPC167706
Intermediate Similarity	0.7703	NPC111234
Intermediate Similarity	0.7692	NPC472463
Intermediate Similarity	0.7683	NPC261266
Intermediate Similarity	0.7671	NPC476431
Intermediate Similarity	0.7662	NPC91594
Intermediate Similarity	0.7662	NPC471798
Intermediate Similarity	0.7654	NPC124172
Intermediate Similarity	0.7654	NPC59453
Intermediate Similarity	0.7654	NPC209802
Intermediate Similarity	0.7654	NPC221758
Intermediate Similarity	0.7654	NPC475798
Intermediate Similarity	0.7654	NPC127606
Intermediate Similarity	0.7654	NPC472265
Intermediate Similarity	0.7654	NPC185568
Intermediate Similarity	0.7654	NPC470077
Intermediate Similarity	0.7647	NPC5698
Intermediate Similarity	0.7639	NPC114651
Intermediate Similarity	0.7639	NPC68703
Intermediate Similarity	0.7639	NPC69649
Intermediate Similarity	0.7632	NPC103822
Intermediate Similarity	0.7632	NPC477923
Intermediate Similarity	0.7632	NPC66566
Intermediate Similarity	0.7625	NPC470049
Intermediate Similarity	0.7625	NPC87489
Intermediate Similarity	0.7625	NPC30166
Intermediate Similarity	0.7625	NPC248886
Intermediate Similarity	0.7606	NPC476737
Intermediate Similarity	0.7606	NPC163678
Intermediate Similarity	0.7606	NPC27243

Drug Structure

NPD7143 OpenBabel08211711362D 30 32 0 0 1 0 0 0 0 0999 V2000 4.7339 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.0486 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 0.4612 -1.7213 0.0000 C 0 0 1 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 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 -6.9282 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 21 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 3 1 6 0 0 0 21 24 1 0 0 0 0 22 5 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 29 1 1 0 0 0 26 28 1 1 0 0 0 27 28 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000291
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44630173
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.34
ALogP	2.1449
MLogP	4.43
XLogP	9.88
HDA	1
HBD	1
Rotatable Bonds	11
TPSA	20.23
RO5 Violation	1