NPASS drugs

Drug Information

Drug ID:	NPD7159
Drug Name:
Molecular Formula:	C28H52O7P2
Canonical SMILES:	CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C
Standard InCHI:	InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
Standard InCHIKey:	YLJOVCWVJCDPLN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7159

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	182
0.1-0.2	1056
0.2-0.3	2220
0.3-0.4	8236
0.4-0.5	7003
0.5-0.6	8434
0.6-0.7	3303
0.7-0.8	445
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8476	NPC144682
Intermediate Similarity	0.8364	NPC219286
Intermediate Similarity	0.8364	NPC99557
Intermediate Similarity	0.8333	NPC228425
Intermediate Similarity	0.8333	NPC225506
Intermediate Similarity	0.8241	NPC252821
Intermediate Similarity	0.8241	NPC128723
Intermediate Similarity	0.8241	NPC122005
Intermediate Similarity	0.8208	NPC289769
Intermediate Similarity	0.8	NPC44732
Intermediate Similarity	0.8	NPC70436
Intermediate Similarity	0.7982	NPC262365
Intermediate Similarity	0.7982	NPC77492
Intermediate Similarity	0.7982	NPC470039
Intermediate Similarity	0.7966	NPC474486
Intermediate Similarity	0.7963	NPC8392
Intermediate Similarity	0.7931	NPC308689
Intermediate Similarity	0.7899	NPC477137
Intermediate Similarity	0.7899	NPC38893
Intermediate Similarity	0.7899	NPC308311
Intermediate Similarity	0.7881	NPC12656
Intermediate Similarity	0.7876	NPC138942
Intermediate Similarity	0.787	NPC27323
Intermediate Similarity	0.787	NPC316301
Intermediate Similarity	0.787	NPC152415
Intermediate Similarity	0.7857	NPC269212
Intermediate Similarity	0.7857	NPC168829
Intermediate Similarity	0.785	NPC306074
Intermediate Similarity	0.785	NPC204210
Intermediate Similarity	0.7838	NPC211885
Intermediate Similarity	0.7833	NPC477136
Intermediate Similarity	0.7815	NPC147179
Intermediate Similarity	0.7815	NPC35797
Intermediate Similarity	0.7815	NPC192948
Intermediate Similarity	0.7798	NPC222146
Intermediate Similarity	0.7788	NPC288411
Intermediate Similarity	0.7778	NPC138117
Intermediate Similarity	0.7778	NPC325292
Intermediate Similarity	0.7769	NPC154030
Intermediate Similarity	0.7769	NPC471671
Intermediate Similarity	0.7768	NPC471578
Intermediate Similarity	0.7768	NPC7686
Intermediate Similarity	0.7768	NPC40258
Intermediate Similarity	0.7768	NPC252105
Intermediate Similarity	0.7768	NPC101025
Intermediate Similarity	0.7768	NPC91461
Intermediate Similarity	0.7757	NPC55561
Intermediate Similarity	0.775	NPC474387
Intermediate Similarity	0.775	NPC247858
Intermediate Similarity	0.775	NPC92
Intermediate Similarity	0.775	NPC219112
Intermediate Similarity	0.775	NPC469663
Intermediate Similarity	0.775	NPC137496
Intermediate Similarity	0.775	NPC474358
Intermediate Similarity	0.775	NPC257540
Intermediate Similarity	0.775	NPC308828
Intermediate Similarity	0.775	NPC154511
Intermediate Similarity	0.7748	NPC216468
Intermediate Similarity	0.7748	NPC132078
Intermediate Similarity	0.7748	NPC51333
Intermediate Similarity	0.7748	NPC78119
Intermediate Similarity	0.7748	NPC92730
Intermediate Similarity	0.7731	NPC473137
Intermediate Similarity	0.7731	NPC268160
Intermediate Similarity	0.7719	NPC243677
Intermediate Similarity	0.7705	NPC469644
Intermediate Similarity	0.7699	NPC62351
Intermediate Similarity	0.7692	NPC296683
Intermediate Similarity	0.7692	NPC13482
Intermediate Similarity	0.7686	NPC172219
Intermediate Similarity	0.7686	NPC304510
Intermediate Similarity	0.7685	NPC270547
Intermediate Similarity	0.7685	NPC155908
Intermediate Similarity	0.7679	NPC213730
Intermediate Similarity	0.7664	NPC98772
Intermediate Similarity	0.7664	NPC123273
Intermediate Similarity	0.7664	NPC318325
Intermediate Similarity	0.7664	NPC177420
Intermediate Similarity	0.7664	NPC242240
Intermediate Similarity	0.7664	NPC280347
Intermediate Similarity	0.7658	NPC225464
Intermediate Similarity	0.7652	NPC271274
Intermediate Similarity	0.7642	NPC260832
Intermediate Similarity	0.7642	NPC135467
Intermediate Similarity	0.7636	NPC26244
Intermediate Similarity	0.7636	NPC313650
Intermediate Similarity	0.7627	NPC176279
Intermediate Similarity	0.7627	NPC260323
Intermediate Similarity	0.7623	NPC469609
Intermediate Similarity	0.7611	NPC51015
Intermediate Similarity	0.7603	NPC471668
Intermediate Similarity	0.7593	NPC300017
Intermediate Similarity	0.7589	NPC299762
Intermediate Similarity	0.7589	NPC33675
Intermediate Similarity	0.7586	NPC151477
Intermediate Similarity	0.7586	NPC228737
Intermediate Similarity	0.7583	NPC474050
Intermediate Similarity	0.7583	NPC473931
Intermediate Similarity	0.7583	NPC474114
Intermediate Similarity	0.757	NPC113460
Intermediate Similarity	0.757	NPC25493
Intermediate Similarity	0.7568	NPC473388
Intermediate Similarity	0.7565	NPC303141
Intermediate Similarity	0.7565	NPC154899
Intermediate Similarity	0.7565	NPC47284
Intermediate Similarity	0.7565	NPC233396
Intermediate Similarity	0.7563	NPC250323
Intermediate Similarity	0.7563	NPC228988
Intermediate Similarity	0.7561	NPC151197
Intermediate Similarity	0.7561	NPC323074
Intermediate Similarity	0.7545	NPC128062
Intermediate Similarity	0.7545	NPC151715
Intermediate Similarity	0.7544	NPC108497
Intermediate Similarity	0.7542	NPC132720
Intermediate Similarity	0.7542	NPC141782
Intermediate Similarity	0.7542	NPC475018
Intermediate Similarity	0.7541	NPC174087
Intermediate Similarity	0.7523	NPC304541
Intermediate Similarity	0.7522	NPC248396
Intermediate Similarity	0.7522	NPC129373
Intermediate Similarity	0.7522	NPC48730
Intermediate Similarity	0.7521	NPC63698
Intermediate Similarity	0.7521	NPC61885
Intermediate Similarity	0.75	NPC35344
Intermediate Similarity	0.75	NPC318581
Intermediate Similarity	0.75	NPC477037
Intermediate Similarity	0.75	NPC68339
Intermediate Similarity	0.75	NPC325544
Intermediate Similarity	0.75	NPC475245
Intermediate Similarity	0.75	NPC155072
Intermediate Similarity	0.75	NPC296144
Intermediate Similarity	0.75	NPC21594
Intermediate Similarity	0.75	NPC469913
Intermediate Similarity	0.75	NPC92623
Intermediate Similarity	0.75	NPC141003
Intermediate Similarity	0.75	NPC135464
Intermediate Similarity	0.75	NPC258219
Intermediate Similarity	0.75	NPC477814
Intermediate Similarity	0.75	NPC28784
Intermediate Similarity	0.75	NPC263753
Intermediate Similarity	0.75	NPC53740
Intermediate Similarity	0.75	NPC474073
Intermediate Similarity	0.7479	NPC95716
Intermediate Similarity	0.7479	NPC139946
Intermediate Similarity	0.7478	NPC475225
Intermediate Similarity	0.7477	NPC407
Intermediate Similarity	0.7477	NPC307235
Intermediate Similarity	0.7477	NPC23167
Intermediate Similarity	0.7477	NPC184169
Intermediate Similarity	0.7458	NPC75272
Intermediate Similarity	0.7458	NPC471954
Intermediate Similarity	0.7456	NPC477685
Intermediate Similarity	0.7455	NPC3358
Intermediate Similarity	0.7455	NPC210497
Intermediate Similarity	0.7455	NPC147284
Intermediate Similarity	0.7455	NPC94139
Intermediate Similarity	0.7455	NPC306884
Intermediate Similarity	0.7455	NPC162314
Intermediate Similarity	0.7455	NPC55903
Intermediate Similarity	0.7438	NPC195922
Intermediate Similarity	0.7436	NPC474352
Intermediate Similarity	0.7436	NPC320439
Intermediate Similarity	0.7434	NPC260775
Intermediate Similarity	0.7419	NPC93071
Intermediate Similarity	0.7419	NPC182240
Intermediate Similarity	0.7419	NPC126002
Intermediate Similarity	0.7417	NPC43525
Intermediate Similarity	0.7417	NPC177962
Intermediate Similarity	0.7417	NPC98372
Intermediate Similarity	0.7417	NPC46940
Intermediate Similarity	0.7417	NPC302371
Intermediate Similarity	0.7417	NPC473521
Intermediate Similarity	0.7417	NPC62867
Intermediate Similarity	0.7414	NPC117115
Intermediate Similarity	0.7411	NPC132271
Intermediate Similarity	0.7411	NPC292730
Intermediate Similarity	0.7411	NPC216520
Intermediate Similarity	0.7411	NPC82664
Intermediate Similarity	0.7407	NPC104216
Intermediate Similarity	0.7398	NPC320864
Intermediate Similarity	0.7398	NPC122117
Intermediate Similarity	0.7395	NPC208229
Intermediate Similarity	0.7395	NPC63345
Intermediate Similarity	0.7391	NPC235762
Intermediate Similarity	0.7391	NPC470202
Intermediate Similarity	0.7391	NPC471228
Intermediate Similarity	0.7383	NPC197783
Intermediate Similarity	0.7383	NPC155393
Intermediate Similarity	0.7373	NPC317305
Intermediate Similarity	0.7368	NPC70677
Intermediate Similarity	0.7368	NPC174911
Intermediate Similarity	0.7368	NPC72729
Intermediate Similarity	0.7368	NPC294741
Intermediate Similarity	0.7368	NPC12931
Intermediate Similarity	0.7368	NPC130756
Intermediate Similarity	0.7364	NPC45040
Intermediate Similarity	0.736	NPC473136
Intermediate Similarity	0.736	NPC223451
Intermediate Similarity	0.735	NPC54765
Intermediate Similarity	0.735	NPC310456

Drug Structure

NPD7159 OpenBabel08211711362D 38 38 0 0 0 0 0 0 0 0999 V2000 1.7321 1.0000 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 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 29 38 1 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009224
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	176405
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.32
ALogP	2.2155
MLogP	3.55
XLogP	7.54
HDA	6
HBD	1
Rotatable Bonds	29
TPSA	110.91
RO5 Violation	2