NPASS drugs

Drug Information

Drug ID:	NPD7150
Drug Name:
Molecular Formula:	C28H46O
Canonical SMILES:	O[C@H]1CC[C@@H](/C(=C/C=C/2CCC[C@]3([C@H]2CCC3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1)C
Standard InCHI:	"InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27-,28+/m0/s1"
Standard InCHIKey:	ILYCWAKSDCYMBB-BHPHZGNISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7150

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	91623
0.1-0.2	108592
0.2-0.3	10539
0.3-0.4	741
0.4-0.5	184
0.5-0.6	39
0.6-0.7	2
0.7-0.8	14
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC611620
Intermediate Similarity	0.7222	NPC153043
Intermediate Similarity	0.7222	NPC49422
Intermediate Similarity	0.7222	NPC58258
Intermediate Similarity	0.7222	NPC220569
Intermediate Similarity	0.7222	NPC67059
Intermediate Similarity	0.7222	NPC220672
Intermediate Similarity	0.7222	NPC104448
Intermediate Similarity	0.7222	NPC120474
Intermediate Similarity	0.7222	NPC9161
Intermediate Similarity	0.7222	NPC178317
Intermediate Similarity	0.7222	NPC5386
Intermediate Similarity	0.7222	NPC287442
Intermediate Similarity	0.7222	NPC146946
Intermediate Similarity	0.7222	NPC611829
Remote Similarity	0.6316	NPC78738
Remote Similarity	0.6271	NPC325017
Remote Similarity	0.5645	NPC316856
Remote Similarity	0.5645	NPC607632
Remote Similarity	0.5614	NPC307965
Remote Similarity	0.5614	NPC260218
Remote Similarity	0.5614	NPC141305
Remote Similarity	0.5614	NPC148541
Remote Similarity	0.5614	NPC76931
Remote Similarity	0.5614	NPC296498
Remote Similarity	0.5614	NPC2097
Remote Similarity	0.5614	NPC133018
Remote Similarity	0.5614	NPC18603
Remote Similarity	0.5614	NPC136600
Remote Similarity	0.5614	NPC51850
Remote Similarity	0.5614	NPC324960
Remote Similarity	0.5614	NPC201229
Remote Similarity	0.5614	NPC491013
Remote Similarity	0.5614	NPC522710
Remote Similarity	0.5614	NPC560809
Remote Similarity	0.5614	NPC562816
Remote Similarity	0.5614	NPC597310
Remote Similarity	0.5614	NPC608139
Remote Similarity	0.5333	NPC502833
Remote Similarity	0.5333	NPC519725
Remote Similarity	0.5246	NPC296386
Remote Similarity	0.5246	NPC269877
Remote Similarity	0.5246	NPC491268
Remote Similarity	0.5246	NPC547442
Remote Similarity	0.5246	NPC611772
Remote Similarity	0.5082	NPC322318
Remote Similarity	0.5082	NPC122414
Remote Similarity	0.5082	NPC491275
Remote Similarity	0.5082	NPC197661
Remote Similarity	0.5082	NPC561524
Remote Similarity	0.5079	NPC315261
Remote Similarity	0.5079	NPC27395
Remote Similarity	0.5079	NPC270931
Remote Similarity	0.5079	NPC490061
Remote Similarity	0.5079	NPC562336
Remote Similarity	0.5079	NPC611888

Drug Structure

NPD7150 OpenBabel08211711362D 30 32 0 0 1 0 0 0 0 0999 V2000 0.1293 5.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 4.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 2.0032 0.0000 C 0 0 0 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 0.8660 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 3.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 2 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 3 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 1 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 4.3301 0.5000 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 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 1 0 0 0 21 4 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 0 0 0 0 27 28 1 6 0 0 0 28 6 1 6 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000365
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5702045
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.35
ALogP	1.9596
MLogP	4.43
XLogP	10.061
HDA	1
HBD	1
Rotatable Bonds	12
TPSA	20.23
RO5 Violation	1