NPASS drugs

Drug Information

Drug ID:	NPD4224
Drug Name:	isosteviol
Molecular Formula:	C20H30O3
Canonical SMILES:	OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C
Standard InCHI:	InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
Standard InCHIKey:	KFVUFODCZDRVSS-XGBBNYNSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4224

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	138
0.1-0.2	1800
0.2-0.3	9535
0.3-0.4	8612
0.4-0.5	4624
0.5-0.6	3928
0.6-0.7	1834
0.7-0.8	321
0.8-0.85	62
0.85-0.9	26
0.9-0.95	10
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	0.9385	NPC108131
High Similarity	0.9365	NPC477931
High Similarity	0.9365	NPC42060
High Similarity	0.9365	NPC268736
High Similarity	0.9242	NPC472309
High Similarity	0.9231	NPC196197
High Similarity	0.9231	NPC474962
High Similarity	0.9219	NPC130459
High Similarity	0.9219	NPC478180
High Similarity	0.9219	NPC474221

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Drug Structure

NPD4224 OpenBabel08211704332D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7403 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -3.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5076 -0.8704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -3.3425 0.0000 C 0 0 0 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 2.2614 -1.3056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0152 -2.6112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7538 -1.3056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2901 -0.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -4.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -3.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 18 1 1 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 1 1 6 0 0 0 18 2 1 1 0 0 0 19 3 1 6 0 0 0 20 10 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002415
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.22
ALogP	0.6452
MLogP	3.33
XLogP	4.534
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0