NPASS drugs

Drug Information

Drug ID:	NPD3817
Drug Name:	recoflavone (eye drops, xerophthalmia), Dong-A
Molecular Formula:	C20H18O8
Canonical SMILES:	COc1cc(OCC(=O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)OC)OC
Standard InCHI:	InChI=1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)
Standard InCHIKey:	BCPQOBQIVJZOFL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3817

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	268
0.1-0.2	1215
0.2-0.3	2607
0.3-0.4	6060
0.4-0.5	6689
0.5-0.6	2881
0.6-0.7	3407
0.7-0.8	4512
0.8-0.85	1891
0.85-0.9	1117
0.9-0.95	239
0.95-1	4

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	0.9662	NPC474170
High Similarity	0.9662	NPC474388
High Similarity	0.9662	NPC472535
High Similarity	0.9595	NPC177839
High Similarity	0.947	NPC122623
High Similarity	0.947	NPC276059
High Similarity	0.947	NPC471746
High Similarity	0.947	NPC34725
High Similarity	0.947	NPC241774
High Similarity	0.9459	NPC261548

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Drug Structure

NPD3817 OpenBabel08211704332D 29 31 0 0 0 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 16 25 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001263
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.10
ALogP	-1.2547
MLogP	2.78
XLogP	2.062
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	100.52
RO5 Violation	0