NPASS drugs

Drug Information

Drug ID:	NPD3751
Drug Name:	Sch-49209
Molecular Formula:	C20H12O7
Canonical SMILES:	O=C1C=C[C@@H]([C@]23[C@]1(O2)C1(Oc2cccc4c2c(O1)ccc4)[C@@H]1O[C@@H]1C3=O)O
Standard InCHI:	InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H/t12-,15+,17+,18-,19-/m0/s1
Standard InCHIKey:	HYDQYYPALJMCCU-MUKCLNALSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3751

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	349
0.1-0.2	1311
0.2-0.3	2524
0.3-0.4	5737
0.4-0.5	6800
0.5-0.6	3815
0.6-0.7	4824
0.7-0.8	5075
0.8-0.85	437
0.85-0.9	10
0.9-0.95	6
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9936	NPC175082
High Similarity	0.9686	NPC472150
High Similarity	0.9437	NPC120677
High Similarity	0.9437	NPC74371
High Similarity	0.9379	NPC75944
High Similarity	0.9325	NPC472152
High Similarity	0.9313	NPC472153
High Similarity	0.9308	NPC472156
High Similarity	0.8976	NPC137460
High Similarity	0.8909	NPC11608

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Drug Structure

NPD3751 OpenBabel08211704332D 28 34 0 0 1 0 0 0 0 0999 V2000 0.8228 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -2.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8182 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.5165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4722 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -0.9742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6623 0.9159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 0.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8182 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 0.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -1.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -1.4243 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 -0.8524 1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 2.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 6 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 6 0 0 0 18 27 1 0 0 0 0 19 13 1 1 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012920
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.06
ALogP	-2.0509
MLogP	2.89
XLogP	0.454
HDA	5
HBD	1
Rotatable Bonds	1
TPSA	97.89
RO5 Violation	0