NPASS drugs

Drug Information

Drug ID:	NPD5345
Drug Name:
Molecular Formula:	C22H34O7
Canonical SMILES:	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
Standard InCHI:	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
Standard InCHIKey:	OHCQJHSOBUTRHG-KGGHGJDLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5345

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	172
0.1-0.2	1115
0.2-0.3	3162
0.3-0.4	4960
0.4-0.5	9244
0.5-0.6	6065
0.6-0.7	4100
0.7-0.8	1959
0.8-0.85	109
0.85-0.9	2
0.9-0.95	0
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	1.0	NPC289702
High Similarity	1.0	NPC208461
High Similarity	0.8889	NPC217329
High Similarity	0.8519	NPC100908
Intermediate Similarity	0.8482	NPC251310
Intermediate Similarity	0.8468	NPC213084
Intermediate Similarity	0.8468	NPC190185
Intermediate Similarity	0.8455	NPC7921
Intermediate Similarity	0.8455	NPC94509
Intermediate Similarity	0.8455	NPC198539

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Drug Structure

NPD5345 OpenBabel08211706322D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.0310 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 2.9143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5238 1.4571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6826 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3651 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6826 1.9429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8413 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3651 -0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.9714 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 0.8413 4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 20 1 1 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 6 0 0 0 17 28 1 0 0 0 0 19 5 1 6 0 0 0 19 29 1 0 0 0 0 20 22 1 1 0 0 0 21 22 1 6 0 0 0 21 29 1 0 0 0 0 22 27 1 1 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003490; DNC000461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	47936
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.23
ALogP	-0.4347
MLogP	3.11
XLogP	1.43
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	113.29
RO5 Violation	0