NPASS drugs

Drug Information

Drug ID:	NPD890
Drug Name:
Molecular Formula:	C12H22O11
Canonical SMILES:	OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
Standard InCHI:	"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2"
Standard InCHIKey:	GUBGYTABKSRVRQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD890

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	143625
0.1-0.2	49279
0.2-0.3	15514
0.3-0.4	2756
0.4-0.5	373
0.5-0.6	103
0.6-0.7	10
0.7-0.8	5
0.8-0.85	5
0.85-0.9	20
0.9-0.95	0
0.95-1	31

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	NPC297822
High Similarity	1.0	NPC308541
High Similarity	1.0	NPC246558
High Similarity	1.0	NPC287992
High Similarity	1.0	NPC67660
High Similarity	1.0	NPC127513
High Similarity	1.0	NPC112941
High Similarity	1.0	NPC133340
High Similarity	1.0	NPC165198
High Similarity	1.0	NPC74584
High Similarity	1.0	NPC303409
High Similarity	1.0	NPC209753
High Similarity	1.0	NPC74351
High Similarity	1.0	NPC50855
High Similarity	1.0	NPC33666
High Similarity	1.0	NPC265007
High Similarity	1.0	NPC58629
High Similarity	1.0	NPC190430
High Similarity	1.0	NPC3256
High Similarity	1.0	NPC81340
High Similarity	1.0	NPC279032
High Similarity	1.0	NPC6198
High Similarity	1.0	NPC307736
High Similarity	1.0	NPC491226
High Similarity	1.0	NPC508208
High Similarity	1.0	NPC508382
High Similarity	1.0	NPC532120
High Similarity	1.0	NPC551873
High Similarity	1.0	NPC595490
High Similarity	1.0	NPC602063
High Similarity	1.0	NPC611232
High Similarity	0.8947	NPC139037
High Similarity	0.8947	NPC15564
High Similarity	0.8947	NPC235431
High Similarity	0.8947	NPC87628
High Similarity	0.8947	NPC284239
High Similarity	0.8947	NPC312247
High Similarity	0.8947	NPC236349
High Similarity	0.8947	NPC317023
High Similarity	0.8947	NPC240797
High Similarity	0.8947	NPC141799
High Similarity	0.8947	NPC128987
High Similarity	0.8947	NPC105369
High Similarity	0.8947	NPC282595
High Similarity	0.8947	NPC489878
High Similarity	0.8947	NPC521017
High Similarity	0.8947	NPC538518
High Similarity	0.8947	NPC544594
High Similarity	0.8947	NPC553449
High Similarity	0.8947	NPC557786
High Similarity	0.8947	NPC604690
Intermediate Similarity	0.8095	NPC28893
Intermediate Similarity	0.8095	NPC129155
Intermediate Similarity	0.8095	NPC282368
Intermediate Similarity	0.8095	NPC58045
Intermediate Similarity	0.8095	NPC193041
Intermediate Similarity	0.7727	NPC106073
Intermediate Similarity	0.7727	NPC98265
Intermediate Similarity	0.7727	NPC290816
Intermediate Similarity	0.7391	NPC518252
Intermediate Similarity	0.725	NPC154202
Remote Similarity	0.6818	NPC46568
Remote Similarity	0.6818	NPC214758
Remote Similarity	0.6809	NPC320985
Remote Similarity	0.6458	NPC323983
Remote Similarity	0.6327	NPC37592
Remote Similarity	0.6275	NPC276349
Remote Similarity	0.6136	NPC323813
Remote Similarity	0.6111	NPC23134
Remote Similarity	0.6	NPC301504
Remote Similarity	0.6	NPC290797
Remote Similarity	0.5965	NPC246287
Remote Similarity	0.5918	NPC232823
Remote Similarity	0.5897	NPC231856
Remote Similarity	0.5862	NPC328471
Remote Similarity	0.5814	NPC12601
Remote Similarity	0.5814	NPC96725
Remote Similarity	0.5814	NPC218470
Remote Similarity	0.5814	NPC328885
Remote Similarity	0.5814	NPC508535
Remote Similarity	0.5676	NPC329551
Remote Similarity	0.5676	NPC167283
Remote Similarity	0.5676	NPC308381
Remote Similarity	0.5676	NPC550459
Remote Similarity	0.566	NPC246874
Remote Similarity	0.5536	NPC264200
Remote Similarity	0.5484	NPC182415
Remote Similarity	0.5455	NPC323361
Remote Similarity	0.5455	NPC611895
Remote Similarity	0.5435	NPC228051
Remote Similarity	0.5435	NPC322992
Remote Similarity	0.5435	NPC89145
Remote Similarity	0.5435	NPC157514
Remote Similarity	0.5435	NPC231138
Remote Similarity	0.5435	NPC304825
Remote Similarity	0.5435	NPC78924
Remote Similarity	0.5435	NPC177875
Remote Similarity	0.5435	NPC269166
Remote Similarity	0.5435	NPC21079
Remote Similarity	0.5435	NPC272820
Remote Similarity	0.5435	NPC15825
Remote Similarity	0.5435	NPC152985
Remote Similarity	0.5435	NPC298003
Remote Similarity	0.5435	NPC309327
Remote Similarity	0.5435	NPC528341
Remote Similarity	0.5435	NPC587917
Remote Similarity	0.5435	NPC610234
Remote Similarity	0.5417	NPC20434
Remote Similarity	0.5405	NPC42503
Remote Similarity	0.5405	NPC264125
Remote Similarity	0.5405	NPC282143
Remote Similarity	0.5405	NPC107914
Remote Similarity	0.5405	NPC242073
Remote Similarity	0.5405	NPC299781
Remote Similarity	0.5405	NPC157193
Remote Similarity	0.5405	NPC33459
Remote Similarity	0.5405	NPC255052
Remote Similarity	0.5405	NPC233448
Remote Similarity	0.5405	NPC274184
Remote Similarity	0.5405	NPC512624
Remote Similarity	0.5405	NPC552963
Remote Similarity	0.5405	NPC608193
Remote Similarity	0.5405	NPC599858
Remote Similarity	0.5405	NPC606840
Remote Similarity	0.5405	NPC607369
Remote Similarity	0.5385	NPC329438
Remote Similarity	0.5366	NPC98277
Remote Similarity	0.5349	NPC118378
Remote Similarity	0.5349	NPC127802
Remote Similarity	0.5349	NPC111232
Remote Similarity	0.5349	NPC324208
Remote Similarity	0.5349	NPC325341
Remote Similarity	0.5349	NPC290223
Remote Similarity	0.5349	NPC292009
Remote Similarity	0.5349	NPC545444
Remote Similarity	0.525	NPC34270
Remote Similarity	0.525	NPC305321
Remote Similarity	0.525	NPC70376
Remote Similarity	0.525	NPC234688
Remote Similarity	0.525	NPC117238
Remote Similarity	0.525	NPC188306
Remote Similarity	0.525	NPC320953
Remote Similarity	0.525	NPC283221
Remote Similarity	0.525	NPC279138
Remote Similarity	0.525	NPC291694
Remote Similarity	0.525	NPC546312
Remote Similarity	0.525	NPC568526
Remote Similarity	0.5231	NPC515985
Remote Similarity	0.5227	NPC584237
Remote Similarity	0.5217	NPC578710
Remote Similarity	0.5208	NPC104564
Remote Similarity	0.5208	NPC22899
Remote Similarity	0.5208	NPC18630
Remote Similarity	0.5208	NPC238346
Remote Similarity	0.5208	NPC328627
Remote Similarity	0.5208	NPC260935
Remote Similarity	0.5208	NPC22395
Remote Similarity	0.5208	NPC318461
Remote Similarity	0.5208	NPC327469
Remote Similarity	0.5208	NPC566991
Remote Similarity	0.5208	NPC604425
Remote Similarity	0.5179	NPC569740
Remote Similarity	0.5152	NPC318612
Remote Similarity	0.5116	NPC490214
Remote Similarity	0.5116	NPC516162
Remote Similarity	0.5102	NPC477750
Remote Similarity	0.5102	NPC477763
Remote Similarity	0.5102	NPC477757
Remote Similarity	0.5102	NPC477762
Remote Similarity	0.5102	NPC477755
Remote Similarity	0.5102	NPC477753
Remote Similarity	0.5102	NPC496515
Remote Similarity	0.5102	NPC532770
Remote Similarity	0.5102	NPC586781

Drug Structure

NPD890 OpenBabel08201723412D 31 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 -1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 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 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003015
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	294
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.12
ALogP	-4.2603
MLogP	1.57
XLogP	-3.663
HDA	11
HBD	8
Rotatable Bonds	12
TPSA	189.53
RO5 Violation	2