NPASS drugs

Drug Information

Drug ID:	NPD7513
Drug Name:
Molecular Formula:	C30H46O3
Canonical SMILES:	CCCCC1CCC(CC1)C(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20?,21?,24-,25-,26-,27-,29-,30-/m0/s1
Standard InCHIKey:	ODZDZTOROXGJAV-IRWJKHRASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7513

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	142
0.1-0.2	828
0.2-0.3	3403
0.3-0.4	9616
0.4-0.5	6391
0.5-0.6	4186
0.6-0.7	4248
0.7-0.8	1860
0.8-0.85	195
0.85-0.9	18
0.9-0.95	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9756	NPC195640
High Similarity	0.9634	NPC323765
High Similarity	0.907	NPC28227
High Similarity	0.8977	NPC218301
High Similarity	0.875	NPC305039
High Similarity	0.8721	NPC470223
High Similarity	0.8659	NPC472300
High Similarity	0.8636	NPC474845
High Similarity	0.8621	NPC264127
High Similarity	0.8605	NPC329043

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7513 OpenBabel08211712022D 33 37 0 0 1 0 0 0 0 0999 V2000 -6.1223 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 -0.1186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3035 -0.5244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3884 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8467 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6940 0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3475 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.4678 0.0000 C 0 0 2 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 5.1130 2.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 24 12 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 29 1 6 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB016487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114819
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.34
ALogP	0.9332
MLogP	4.43
XLogP	8.503
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	43.37
RO5 Violation	1