NPASS drugs

Drug Information

Drug ID:	NPD7503
Drug Name:	Proscillaridin
Molecular Formula:	C30H42O8
Canonical SMILES:	O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C
Standard InCHI:	InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
Standard InCHIKey:	MYEJFUXQJGHEQK-ALRJYLEOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7503

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	176
0.1-0.2	917
0.2-0.3	2709
0.3-0.4	4393
0.4-0.5	9316
0.5-0.6	7152
0.6-0.7	3988
0.7-0.8	1926
0.8-0.85	219
0.85-0.9	90
0.9-0.95	3
0.95-1	1

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	0.9652	NPC179261
High Similarity	0.925	NPC155529
High Similarity	0.913	NPC219656
High Similarity	0.9024	NPC158350
High Similarity	0.8983	NPC219804
High Similarity	0.8974	NPC233500
High Similarity	0.8957	NPC203862
High Similarity	0.8952	NPC127656
High Similarity	0.8898	NPC196130
High Similarity	0.8889	NPC257610

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Drug Structure

NPD7503 OpenBabel08211712022D 42 47 0 0 1 0 0 0 0 0999 V2000 6.1617 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 0.3122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8526 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -1.4742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8523 1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7038 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8520 -0.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6524 4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 0.0086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5062 -0.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7758 -1.6110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8406 -1.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5558 -0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0524 5.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -2.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 1.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 -0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 -2.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 29 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 38 1 6 0 0 0 20 29 1 6 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 25 33 1 1 0 0 0 26 27 1 0 0 0 0 26 34 1 1 0 0 0 27 37 1 0 0 0 0 27 38 1 6 0 0 0 28 2 1 6 0 0 0 29 30 1 6 0 0 0 30 35 1 6 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	530.29
ALogP	-1.2147
MLogP	3.88
XLogP	2.721
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	125.68
RO5 Violation	0