NPASS Natural Product

Natural Product: NPC30583

Natural Product ID:	NPC30583
Common Name:	Platanic Acid
IUPAC Name:	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Synonyms:	Platanic Acid
Molecular Formula:	C29H46O4
Standard InCHIKey:	RVMPLOSJMIQORE-FUAAEJBOSA-N
Standard InCHI:	InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1
Canonical SMILES:	CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)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
NPO14279.1	Ficus sarmentosa var. thunbergii	Varieties	Moraceae	Eukaryota				UNPD*
NPO20150	Erythrina sacleuxii	Species	Fabaceae	Eukaryota				UNPD*
NPO21196	Dichotomaria marginata	Species	Galaxauraceae	Eukaryota				UNPD*
NPO21967	Astragalus asper	Species	Fabaceae	Eukaryota				UNPD*
NPO22144	Daphne lancifolia	Species	Thymelaeaceae	Eukaryota				UNPD*
NPO23313	Dioscorea althaeoides	Species	Dioscoreaceae	Eukaryota				UNPD*
NPO23698	Gardneria insularis	Species	Loganiaceae	Eukaryota				UNPD*
NPO23854	Scilla maritima	Species	Hyacinthaceae	Eukaryota				UNPD*
NPO23975	Osteophloeum platyspermum	Species	Myristicaceae	Eukaryota				UNPD*
NPO24136	Melaleuca ericifolia	Species	Myrtaceae	Eukaryota	leaves	Mansoura, Egypt	2006-JAN	PMID[18826277]

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Biological Activity

Activity Type	# Activity
EC50	10
GI50	4
IC50	9
Others	1

Activity Type	# Activity
Cell Line	15
Individual Protein	4
Organism	1
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1215	Cell Line	8505C	Homo sapiens	IC50	=	93600	nM	23973824
NPT1215	Cell Line	8505C	Homo sapiens	EC50	=	1570	nM	26177446
NPT139	Cell Line	HT-29	Homo sapiens	EC50	=	1690	nM	26177446
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	>	50000	nM	11527742
NPT147	Cell Line	SK-MEL-2	Homo sapiens	EC50	>	50000000	nM	11527742
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	68050	nM	23973824
NPT2	Others	Unspecified		IC50	>	20000	nM	18826277
NPT2	Others	Unspecified		Ratio IC50/EC50	=	13		8176401
NPT2	Others	Unspecified		IC50	=	97470	nM	23973824
NPT2	Others	Unspecified		EC50	=	1500	nM	26177446

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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 NPC30583 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	204
0.1-0.2	1815
0.2-0.3	6318
0.3-0.4	10782
0.4-0.5	4343
0.5-0.6	3764
0.6-0.7	2623
0.7-0.8	882
0.8-0.85	105
0.85-0.9	36
0.9-0.95	17
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7826	Intermediate Similarity	NPC470031
0.7826	Intermediate Similarity	NPC62407
0.7826	Intermediate Similarity	NPC287354
0.7841	Intermediate Similarity	NPC263802
0.7848	Intermediate Similarity	NPC192192

Showing 1 to 5 of 200 entries

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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 NPC30583 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	2985
0.2-0.3	3752
0.3-0.4	1427
0.4-0.5	304
0.5-0.6	223
0.6-0.7	161
0.7-0.8	18
0.8-0.85	10
0.85-0.9	8
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5983	Remote Similarity	NPD5983	Phase 2
0.6	Remote Similarity	NPD6700	Approved
0.6	Remote Similarity	NPD6701	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD7604	Phase 2
0.6019	Remote Similarity	NPD7732	Phase 3

Showing 1 to 5 of 200 entries

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Structure

CID30583 OpenBabel06191715362D 33 37 0 0 1 0 0 0 0 0999 V2000 5.7215 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -1.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6455 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6446 0.9495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4677 2.3733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4684 -0.4743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4689 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 1.4247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8229 -0.4748 0.0000 C 0 0 1 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 2.4686 -1.4237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1861 0.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 2.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -3.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 27 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 17 1 6 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 6 0 0 0 20 25 1 0 0 0 0 20 26 1 1 0 0 0 21 26 1 1 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 31 1 1 0 0 0 23 29 1 1 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 26 4 1 1 0 0 0 27 28 1 1 0 0 0 28 6 1 1 0 0 0 29 24 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	64980
ChEMBL	CHEMBL80460
ZINC

Physicochemical Properties

Molecular Weight:	458.34
ALogP:	0.8313
MLogP:	4.21
XLogP:	7.533
# Rotatable Bonds:	10
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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