NPASS drugs

Drug Information

Drug ID:	NPD1700
Drug Name:
Molecular Formula:	C15H18O7
Canonical SMILES:	O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
Standard InCHI:	"InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7?,8?,9-,13-,14-,15+/m1/s1"
Standard InCHIKey:	RYEFFICCPKWYML-TZWFEERXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1700

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	73520
0.1-0.2	123151
0.2-0.3	15002
0.3-0.4	51
0.4-0.5	6
0.5-0.6	0
0.6-0.7	0
0.7-0.8	3
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	3

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	NPC230488
High Similarity	1.0	NPC538777
High Similarity	1.0	NPC608648
High Similarity	0.8723	NPC129489
High Similarity	0.8723	NPC266061
Intermediate Similarity	0.8478	NPC37483
Intermediate Similarity	0.8478	NPC495940
Intermediate Similarity	0.766	NPC216527
Intermediate Similarity	0.766	NPC605386
Intermediate Similarity	0.766	NPC578260

Drug Structure

NPD1700 OpenBabel08211701082D 24 28 0 0 1 0 0 0 0 0999 V2000 5.6596 2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 2.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 1.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4809 1.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7848 1.6069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4806 0.4012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7844 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4810 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.4015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0886 1.2052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3924 -0.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7227 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 2.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 0.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -0.8042 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 5.8047 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 1 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 6 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 1 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 1 0 0 0 14 19 1 6 0 0 0 15 13 1 6 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000676
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	31304
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.11
ALogP	-1.3068
MLogP	2.34
XLogP	-0.988
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	105.59
RO5 Violation	0