NPASS Natural Product

Natural Product: NPC147066

Natural Product ID:	NPC147066
Common Name:	3-Oxotirucalla-7,24-Dien-21-Oic Acid
IUPAC Name:	(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Synonyms:
Molecular Formula:	C30H46O3
Standard InCHIKey:	PYHNHGARAGBCRY-ZYHXIRFQSA-N
Standard InCHI:	InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
Canonical SMILES:	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C
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
NPO11222	Rubus alceifolius	Species	Rosaceae	Eukaryota				TCMID*
NPO30992	Xanthoceras sorbifolia	Species	Sapindaceae	Eukaryota	wood			PMID[10691716]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	20	ug/ml	10691716
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Inhibition	=	90	%	10691716

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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 NPC147066 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	102
0.1-0.2	684
0.2-0.3	3373
0.3-0.4	10826
0.4-0.5	5907
0.5-0.6	4169
0.6-0.7	3605
0.7-0.8	1747
0.8-0.85	321
0.85-0.9	131
0.9-0.95	19
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8375	Intermediate Similarity	NPC63020
0.8375	Intermediate Similarity	NPC74410
0.8391	Intermediate Similarity	NPC26888
0.8391	Intermediate Similarity	NPC297265
0.8395	Intermediate Similarity	NPC2482

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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 NPC147066 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	1156
0.2-0.3	3777
0.3-0.4	2724
0.4-0.5	807
0.5-0.6	228
0.6-0.7	162
0.7-0.8	130
0.8-0.85	47
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6893	Remote Similarity	NPD5128	Approved
0.6893	Remote Similarity	NPD4730	Approved
0.6893	Remote Similarity	NPD4729	Approved
0.6893	Remote Similarity	NPD5168	Approved
0.6907	Remote Similarity	NPD7732	Phase 3

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Structure

CID147066 OpenBabel06191715522D 33 36 0 0 1 0 0 0 0 0999 V2000 0.0789 6.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 4.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 5.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 2.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8448 1.4617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6888 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2212 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0874 -1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 3.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 2 0 0 0 0 11 12 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 29 1 0 0 0 0 20 10 1 1 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 1 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 5 1 6 0 0 0 29 30 1 1 0 0 0 30 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	158100
ChEMBL	CHEMBL481824
ZINC

Physicochemical Properties

Molecular Weight:	454.34
ALogP:	3.9216
MLogP:	4.43
XLogP:	8.259
# Rotatable Bonds:	13
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	33

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