NPASS Natural Product

Natural Product: NPC136948

Natural Product ID:	NPC136948
Common Name:	Norselic Acid D
IUPAC Name:	(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
Synonyms:	Norselic Acid D
Molecular Formula:	C29H44O4
Standard InCHIKey:	FQQBBMUNHBMJPB-QEYQUZSWSA-N
Standard InCHI:	InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
Canonical SMILES:	CC[C@](C(=C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)O)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33060	crella sp.	Species	Crellidae	Eukaryota		Antarctic		PMID[19848433]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	2	nM	7411550

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Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC136948 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	710
0.2-0.3	3047
0.3-0.4	8453
0.4-0.5	7827
0.5-0.6	4369
0.6-0.7	3970
0.7-0.8	1946
0.8-0.85	345
0.85-0.9	89
0.9-0.95	17
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8295	Intermediate Similarity	NPC322159
0.8298	Intermediate Similarity	NPC471717
0.8313	Intermediate Similarity	NPC212661
0.8313	Intermediate Similarity	NPC471035
0.8313	Intermediate Similarity	NPC266193

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC136948 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1161
0.2-0.3	3585
0.3-0.4	2784
0.4-0.5	925
0.5-0.6	218
0.6-0.7	173
0.7-0.8	131
0.8-0.85	39
0.85-0.9	19
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6944	Remote Similarity	NPD5216	Approved
0.6944	Remote Similarity	NPD5127	Approved
0.6944	Remote Similarity	NPD5215	Approved
0.6966	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD6117	Approved

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Structure

NPC136948 OpenBabel07101718302D 33 36 0 0 1 0 0 0 0 0999 V2000 2.3039 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 4.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.2260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9254 0.3007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6852 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3957 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1763 3.7998 0.0000 C 0 0 1 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 -5.0557 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 4.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 18 2 0 0 0 0 3 18 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 4 1 1 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 30 2 0 0 0 0 22 8 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 1 0 0 0 24 27 1 1 0 0 0 25 29 1 1 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 5 1 1 0 0 0 28 33 1 6 0 0 0 29 26 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557651
ChEMBL	CHEMBL1221414
ZINC

Physicochemical Properties

Molecular Weight:	456.32
ALogP:	1.2163
MLogP:	4.21
XLogP:	5.643
# Rotatable Bonds:	13
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	33

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