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 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	279
0.1-0.2	2428
0.2-0.3	5907
0.3-0.4	10611
0.4-0.5	5161
0.5-0.6	4458
0.6-0.7	1846
0.7-0.8	187
0.8-0.85	8
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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	0.8969	NPC253995
High Similarity	0.8679	NPC470115
High Similarity	0.8679	NPC470116
High Similarity	0.8586	NPC211087
High Similarity	0.8542	NPC474065
Intermediate Similarity	0.8416	NPC259654
Intermediate Similarity	0.8416	NPC298266
Intermediate Similarity	0.835	NPC473526
Intermediate Similarity	0.835	NPC473701
Intermediate Similarity	0.8091	NPC475490

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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