NPASS drugs

Drug Information

Drug ID:	NPD7983
Drug Name:	Fungichromin
Molecular Formula:	C35H58O12
Canonical SMILES:	CCCCC[C@H]([C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O
Standard InCHI:	InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1
Standard InCHIKey:	AGJUUQSLGVCRQA-SWOUQTJZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7983

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	137
0.1-0.2	682
0.2-0.3	2476
0.3-0.4	4430
0.4-0.5	11046
0.5-0.6	6886
0.6-0.7	4272
0.7-0.8	910
0.8-0.85	42
0.85-0.9	6
0.9-0.95	1
0.95-1	2

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	0.9882	NPC313670
High Similarity	0.9529	NPC477959
High Similarity	0.908	NPC86005
High Similarity	0.8696	NPC5418
High Similarity	0.8556	NPC201046
High Similarity	0.8526	NPC161855
High Similarity	0.8511	NPC180722
High Similarity	0.8511	NPC195645
High Similarity	0.8511	NPC165332
Intermediate Similarity	0.8478	NPC472199
Intermediate Similarity	0.8421	NPC40812
Intermediate Similarity	0.8404	NPC36954
Intermediate Similarity	0.8316	NPC473291
Intermediate Similarity	0.8298	NPC472198
Intermediate Similarity	0.828	NPC472197
Intermediate Similarity	0.8218	NPC193765
Intermediate Similarity	0.8218	NPC473807
Intermediate Similarity	0.8202	NPC69469
Intermediate Similarity	0.82	NPC476738
Intermediate Similarity	0.82	NPC476740
Intermediate Similarity	0.8191	NPC476300
Intermediate Similarity	0.8191	NPC475912
Intermediate Similarity	0.8191	NPC478036
Intermediate Similarity	0.8191	NPC478037
Intermediate Similarity	0.8182	NPC309398
Intermediate Similarity	0.8172	NPC476004
Intermediate Similarity	0.8172	NPC474761
Intermediate Similarity	0.8172	NPC316228
Intermediate Similarity	0.8144	NPC261377
Intermediate Similarity	0.8144	NPC255592
Intermediate Similarity	0.8144	NPC187761
Intermediate Similarity	0.8144	NPC83895
Intermediate Similarity	0.8144	NPC308567
Intermediate Similarity	0.8132	NPC164393
Intermediate Similarity	0.8125	NPC476315
Intermediate Similarity	0.81	NPC469869
Intermediate Similarity	0.8085	NPC184463
Intermediate Similarity	0.8085	NPC30515
Intermediate Similarity	0.8081	NPC473596
Intermediate Similarity	0.8081	NPC472754
Intermediate Similarity	0.8065	NPC118193
Intermediate Similarity	0.8065	NPC256902
Intermediate Similarity	0.8043	NPC179659
Intermediate Similarity	0.8022	NPC137033
Intermediate Similarity	0.8021	NPC270013
Intermediate Similarity	0.8021	NPC14961
Intermediate Similarity	0.8021	NPC471142
Intermediate Similarity	0.8	NPC473816
Intermediate Similarity	0.8	NPC472755
Intermediate Similarity	0.8	NPC475367
Intermediate Similarity	0.8	NPC474581
Intermediate Similarity	0.798	NPC472753
Intermediate Similarity	0.7979	NPC51004
Intermediate Similarity	0.7961	NPC315836
Intermediate Similarity	0.7961	NPC313668
Intermediate Similarity	0.7957	NPC153805
Intermediate Similarity	0.7957	NPC227379
Intermediate Similarity	0.7957	NPC474471
Intermediate Similarity	0.7944	NPC475642
Intermediate Similarity	0.7938	NPC473859
Intermediate Similarity	0.7938	NPC477921
Intermediate Similarity	0.7935	NPC477993
Intermediate Similarity	0.7935	NPC477994
Intermediate Similarity	0.7921	NPC220964
Intermediate Similarity	0.7921	NPC475676
Intermediate Similarity	0.7917	NPC474035
Intermediate Similarity	0.7917	NPC81386
Intermediate Similarity	0.7912	NPC475963
Intermediate Similarity	0.7912	NPC474776
Intermediate Similarity	0.7912	NPC3464
Intermediate Similarity	0.7912	NPC151176
Intermediate Similarity	0.79	NPC149371
Intermediate Similarity	0.7895	NPC473321
Intermediate Similarity	0.7882	NPC326024
Intermediate Similarity	0.7882	NPC325627
Intermediate Similarity	0.7879	NPC469871
Intermediate Similarity	0.7879	NPC475053
Intermediate Similarity	0.7879	NPC469870
Intermediate Similarity	0.7879	NPC288876
Intermediate Similarity	0.7872	NPC307411
Intermediate Similarity	0.7872	NPC474032
Intermediate Similarity	0.7849	NPC248602
Intermediate Similarity	0.7841	NPC11796
Intermediate Similarity	0.7841	NPC218817
Intermediate Similarity	0.7835	NPC477922
Intermediate Similarity	0.7835	NPC272050
Intermediate Similarity	0.7835	NPC107476
Intermediate Similarity	0.7835	NPC475659
Intermediate Similarity	0.7826	NPC475206
Intermediate Similarity	0.7826	NPC21469
Intermediate Similarity	0.7822	NPC475871
Intermediate Similarity	0.7822	NPC4620
Intermediate Similarity	0.7822	NPC475945
Intermediate Similarity	0.7812	NPC81419
Intermediate Similarity	0.7812	NPC273579
Intermediate Similarity	0.7812	NPC295204
Intermediate Similarity	0.7812	NPC288240
Intermediate Similarity	0.7812	NPC162205
Intermediate Similarity	0.7812	NPC179746
Intermediate Similarity	0.7812	NPC212486
Intermediate Similarity	0.7812	NPC320089
Intermediate Similarity	0.781	NPC287311
Intermediate Similarity	0.7802	NPC11620
Intermediate Similarity	0.78	NPC47880
Intermediate Similarity	0.7789	NPC478003
Intermediate Similarity	0.7789	NPC158388
Intermediate Similarity	0.7789	NPC478004
Intermediate Similarity	0.7789	NPC474232
Intermediate Similarity	0.7789	NPC473619
Intermediate Similarity	0.7789	NPC473448
Intermediate Similarity	0.7788	NPC15218
Intermediate Similarity	0.7778	NPC184208
Intermediate Similarity	0.7778	NPC471144
Intermediate Similarity	0.7778	NPC475653
Intermediate Similarity	0.7778	NPC315731
Intermediate Similarity	0.7778	NPC8538
Intermediate Similarity	0.7766	NPC473715
Intermediate Similarity	0.7766	NPC202672
Intermediate Similarity	0.7766	NPC89001
Intermediate Similarity	0.7755	NPC255410
Intermediate Similarity	0.7745	NPC100487
Intermediate Similarity	0.7745	NPC470104
Intermediate Similarity	0.7745	NPC203659
Intermediate Similarity	0.7745	NPC472756
Intermediate Similarity	0.7742	NPC122502
Intermediate Similarity	0.7742	NPC315395
Intermediate Similarity	0.7742	NPC469483
Intermediate Similarity	0.7742	NPC316426
Intermediate Similarity	0.7736	NPC66108
Intermediate Similarity	0.7732	NPC303942
Intermediate Similarity	0.7732	NPC57405
Intermediate Similarity	0.7723	NPC478156
Intermediate Similarity	0.7723	NPC474747
Intermediate Similarity	0.7723	NPC474709
Intermediate Similarity	0.7717	NPC243618
Intermediate Similarity	0.7717	NPC70424
Intermediate Similarity	0.7708	NPC12172
Intermediate Similarity	0.7708	NPC208886
Intermediate Similarity	0.77	NPC475949
Intermediate Similarity	0.7692	NPC169888
Intermediate Similarity	0.7692	NPC327286
Intermediate Similarity	0.7692	NPC477385
Intermediate Similarity	0.7692	NPC233379
Intermediate Similarity	0.7692	NPC474664
Intermediate Similarity	0.7692	NPC477390
Intermediate Similarity	0.7692	NPC14862
Intermediate Similarity	0.7692	NPC55972
Intermediate Similarity	0.7684	NPC477016
Intermediate Similarity	0.7684	NPC97577
Intermediate Similarity	0.7684	NPC477017
Intermediate Similarity	0.7684	NPC477011
Intermediate Similarity	0.7677	NPC120299
Intermediate Similarity	0.767	NPC472749
Intermediate Similarity	0.767	NPC472751
Intermediate Similarity	0.7667	NPC103634
Intermediate Similarity	0.766	NPC474765
Intermediate Similarity	0.766	NPC471738
Intermediate Similarity	0.7658	NPC170880
Intermediate Similarity	0.7658	NPC156379
Intermediate Similarity	0.7658	NPC183353
Intermediate Similarity	0.7658	NPC475383
Intermediate Similarity	0.7658	NPC469812
Intermediate Similarity	0.7653	NPC314009
Intermediate Similarity	0.7653	NPC54905
Intermediate Similarity	0.7653	NPC300710
Intermediate Similarity	0.7647	NPC110989
Intermediate Similarity	0.7647	NPC69171
Intermediate Similarity	0.7647	NPC474165
Intermediate Similarity	0.7647	NPC476660
Intermediate Similarity	0.764	NPC121200
Intermediate Similarity	0.764	NPC127526
Intermediate Similarity	0.7634	NPC197903
Intermediate Similarity	0.7634	NPC99395
Intermediate Similarity	0.7629	NPC472195
Intermediate Similarity	0.7629	NPC476049
Intermediate Similarity	0.7629	NPC238090
Intermediate Similarity	0.7629	NPC472196
Intermediate Similarity	0.7624	NPC316250
Intermediate Similarity	0.7624	NPC474742
Intermediate Similarity	0.7619	NPC38154
Intermediate Similarity	0.7615	NPC471145
Intermediate Similarity	0.7604	NPC475748
Intermediate Similarity	0.76	NPC203627
Intermediate Similarity	0.7596	NPC324327
Intermediate Similarity	0.7596	NPC72813
Intermediate Similarity	0.7596	NPC477513
Intermediate Similarity	0.7596	NPC326994
Intermediate Similarity	0.7596	NPC474421
Intermediate Similarity	0.7596	NPC194620
Intermediate Similarity	0.7593	NPC133677
Intermediate Similarity	0.7593	NPC138303
Intermediate Similarity	0.7593	NPC67290
Intermediate Similarity	0.7582	NPC474894
Intermediate Similarity	0.7579	NPC20339
Intermediate Similarity	0.7579	NPC472008
Intermediate Similarity	0.7579	NPC40376
Intermediate Similarity	0.7579	NPC476803
Intermediate Similarity	0.7579	NPC48338
Intermediate Similarity	0.7579	NPC137368
Intermediate Similarity	0.7579	NPC21208

Drug Structure

NPD7983 OpenBabel08211712032D 57 57 0 0 1 0 0 0 0 0999 V2000 -6.5978 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 6.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 3.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 4.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 6.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 7.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 3.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 8.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 6.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.4339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4053 6.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 7.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0617 4.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8759 8.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8759 -0.6564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2520 0.8733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8392 2.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8508 7.9963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4053 1.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5336 6.9389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7518 7.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 6.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 8.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 4.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 9.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 1.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 8.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 7.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 8.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 7.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 9.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 5.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 9.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -0.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 9.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 8.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 9.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 22 2 0 0 0 0 15 28 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 23 3 1 1 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 36 1 1 0 0 0 25 37 1 1 0 0 0 26 38 1 1 0 0 0 27 39 1 1 0 0 0 28 40 1 6 0 0 0 29 16 1 6 0 0 0 29 41 1 0 0 0 0 30 32 1 0 0 0 0 30 42 1 1 0 0 0 31 34 1 0 0 0 0 31 43 1 1 0 0 0 32 29 1 6 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 6 0 0 0 34 45 1 1 0 0 0 35 46 2 0 0 0 0 35 47 1 0 0 0 0 36 48 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 39 51 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 44 56 1 0 0 0 0 45 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	670.39
ALogP	-5.0972
MLogP	3.99
XLogP	2.402
HDA	12
HBD	10
Rotatable Bonds	18
TPSA	228.6
RO5 Violation	2