Natural Product: NPC230151

Natural Product ID:  NPC230151
Common Name:   3-Beta-Acetoxy-2-Alpha-Hydroxyurs-12-En-28-Oic Acid
IUPAC Name:   (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-acetyloxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms:  
Molecular Formula:   C32H50O5
Standard InCHIKey:  PCEBPJUHBOJBAJ-FXZBVTQXSA-N
Standard InCHI:  InChI=1S/C32H50O5/c1-18-11-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)9-10-24-29(6)17-22(34)26(37-20(3)33)28(4,5)23(29)12-13-31(24,30)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO27072 Monochaetum vulcanicum Species Melastomataceae Eukaryota PMID[15165161]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT59 Individual Protein DNA polymerase beta Homo sapiens IC50 = 21500 nM 23153007

  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 NPC230151 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9775 High Similarity NPC296164
0.9663 High Similarity NPC307335
0.9663 High Similarity NPC74855
0.9663 High Similarity NPC136313
0.957 High Similarity NPC233012
0.957 High Similarity NPC54909
0.9551 High Similarity NPC71074
0.9551 High Similarity NPC84319
0.9551 High Similarity NPC52021
0.9551 High Similarity NPC235884
0.9551 High Similarity NPC300351
0.9551 High Similarity NPC25299
0.9551 High Similarity NPC472149
0.9551 High Similarity NPC306541
0.9444 High Similarity NPC86368
0.9444 High Similarity NPC275809
0.9438 High Similarity NPC49320
0.9438 High Similarity NPC120840
0.9438 High Similarity NPC113989
0.9341 High Similarity NPC231063
0.9341 High Similarity NPC263548
0.9341 High Similarity NPC282395
0.9341 High Similarity NPC32407
0.9341 High Similarity NPC299996
0.9341 High Similarity NPC145667
0.9341 High Similarity NPC20235
0.9341 High Similarity NPC88116
0.9333 High Similarity NPC285184
0.9333 High Similarity NPC60755
0.9333 High Similarity NPC470590
0.9333 High Similarity NPC77099
0.9326 High Similarity NPC30522
0.9247 High Similarity NPC255589
0.9247 High Similarity NPC259788
0.9239 High Similarity NPC96916
0.9239 High Similarity NPC474727
0.9239 High Similarity NPC198245
0.9231 High Similarity NPC133579
0.9231 High Similarity NPC474806
0.9222 High Similarity NPC474728
0.9213 High Similarity NPC40552
0.9213 High Similarity NPC246708
0.9213 High Similarity NPC52169
0.9213 High Similarity NPC182797
0.9175 High Similarity NPC477877
0.9149 High Similarity NPC188833
0.914 High Similarity NPC25848
0.914 High Similarity NPC73004
0.914 High Similarity NPC259733
0.914 High Similarity NPC173744
0.914 High Similarity NPC305464
0.914 High Similarity NPC327179
0.914 High Similarity NPC158371
0.914 High Similarity NPC307282
0.914 High Similarity NPC207922
0.914 High Similarity NPC204961
0.914 High Similarity NPC19376
0.914 High Similarity NPC201657
0.913 High Similarity NPC188102
0.913 High Similarity NPC78580
0.913 High Similarity NPC74751
0.913 High Similarity NPC23621
0.913 High Similarity NPC87095
0.913 High Similarity NPC184006
0.913 High Similarity NPC215700
0.9111 High Similarity NPC59263
0.9111 High Similarity NPC25906
0.9111 High Similarity NPC274330
0.9111 High Similarity NPC470588
0.9111 High Similarity NPC143232
0.9111 High Similarity NPC234346
0.9111 High Similarity NPC130520
0.9111 High Similarity NPC293048
0.9111 High Similarity NPC61543
0.9111 High Similarity NPC225585
0.9111 High Similarity NPC270768
0.9111 High Similarity NPC127689
0.9111 High Similarity NPC290972
0.9111 High Similarity NPC64872
0.9111 High Similarity NPC198664
0.9111 High Similarity NPC121798
0.9111 High Similarity NPC263393
0.9101 High Similarity NPC102683
0.9101 High Similarity NPC88716
0.9101 High Similarity NPC51700
0.9101 High Similarity NPC242468
0.9101 High Similarity NPC162107
0.9101 High Similarity NPC130577
0.9101 High Similarity NPC171203
0.9101 High Similarity NPC18064
0.9101 High Similarity NPC98442
0.9101 High Similarity NPC68160
0.9101 High Similarity NPC293564
0.9101 High Similarity NPC307426
0.9101 High Similarity NPC142415
0.9101 High Similarity NPC46912
0.9053 High Similarity NPC476195
0.9043 High Similarity NPC476878
0.9043 High Similarity NPC43686
0.9043 High Similarity NPC9613
0.9043 High Similarity NPC476879
0.9043 High Similarity NPC247139
0.9043 High Similarity NPC106112
0.9043 High Similarity NPC261935
0.9032 High Similarity NPC195715
0.9032 High Similarity NPC23241
0.9032 High Similarity NPC32118
0.9022 High Similarity NPC214756
0.9022 High Similarity NPC474436
0.9022 High Similarity NPC272075
0.9022 High Similarity NPC295643
0.9022 High Similarity NPC49776
0.9022 High Similarity NPC63118
0.9011 High Similarity NPC130278
0.9011 High Similarity NPC227467
0.9011 High Similarity NPC273621
0.9011 High Similarity NPC18872
0.9011 High Similarity NPC120968
0.9011 High Similarity NPC470589
0.9011 High Similarity NPC126369
0.9011 High Similarity NPC290614
0.9011 High Similarity NPC291028
0.9011 High Similarity NPC111110
0.9011 High Similarity NPC477872
0.9011 High Similarity NPC210037
0.9011 High Similarity NPC7260
0.9 High Similarity NPC473242
0.9 High Similarity NPC290690
0.9 High Similarity NPC474512
0.9 High Similarity NPC181225
0.9 High Similarity NPC17733
0.9 High Similarity NPC470629
0.8989 High Similarity NPC91525
0.8989 High Similarity NPC10005
0.8989 High Similarity NPC329943
0.8989 High Similarity NPC72638
0.8989 High Similarity NPC325594
0.8989 High Similarity NPC9892
0.8958 High Similarity NPC476132
0.8947 High Similarity NPC111214
0.8947 High Similarity NPC471966
0.8947 High Similarity NPC260149
0.8947 High Similarity NPC271614
0.8947 High Similarity NPC29765
0.8947 High Similarity NPC58942
0.8925 High Similarity NPC91010
0.8913 High Similarity NPC228784
0.8913 High Similarity NPC282616
0.8913 High Similarity NPC187722
0.8913 High Similarity NPC233455
0.8913 High Similarity NPC65120
0.8913 High Similarity NPC324341
0.8913 High Similarity NPC4036
0.8913 High Similarity NPC155120
0.8913 High Similarity NPC105189
0.8913 High Similarity NPC474525
0.8913 High Similarity NPC966
0.8913 High Similarity NPC158030
0.8913 High Similarity NPC288833
0.8913 High Similarity NPC145067
0.8901 High Similarity NPC95246
0.8901 High Similarity NPC474972
0.8901 High Similarity NPC161751
0.8901 High Similarity NPC475049
0.89 High Similarity NPC127853
0.89 High Similarity NPC310546
0.8889 High Similarity NPC283849
0.8876 High Similarity NPC191965
0.8854 High Similarity NPC35239
0.8842 High Similarity NPC312075
0.8842 High Similarity NPC158347
0.8842 High Similarity NPC203343
0.8842 High Similarity NPC26413
0.8817 High Similarity NPC202728
0.8817 High Similarity NPC158059
0.8817 High Similarity NPC229281
0.8817 High Similarity NPC118519
0.8817 High Similarity NPC298554
0.8812 High Similarity NPC108709
0.8812 High Similarity NPC75747
0.8812 High Similarity NPC7870
0.8812 High Similarity NPC199457
0.8812 High Similarity NPC102914
0.8812 High Similarity NPC68419
0.8812 High Similarity NPC110139
0.8804 High Similarity NPC46441
0.8804 High Similarity NPC193750
0.8804 High Similarity NPC86372
0.8804 High Similarity NPC172361
0.88 High Similarity NPC28198
0.88 High Similarity NPC284807
0.88 High Similarity NPC177246
0.88 High Similarity NPC476123
0.8791 High Similarity NPC224145
0.8778 High Similarity NPC84121
0.8778 High Similarity NPC324063
0.8778 High Similarity NPC73038
0.8778 High Similarity NPC137306
0.8763 High Similarity NPC256247
0.875 High Similarity NPC477875

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC230151 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.913 High Similarity NPD7748 Approved
0.8913 High Similarity NPD7515 Phase 2
0.8842 High Similarity NPD7902 Approved
0.8526 High Similarity NPD7901 Clinical (unspecified phase)
0.8526 High Similarity NPD7900 Approved
0.8125 Intermediate Similarity NPD8035 Phase 2
0.8125 Intermediate Similarity NPD8034 Phase 2
0.8065 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7645 Phase 2
0.7857 Intermediate Similarity NPD6399 Phase 3
0.7719 Intermediate Similarity NPD8328 Phase 3
0.7658 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD7638 Approved
0.7629 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD8297 Approved
0.7604 Intermediate Similarity NPD3618 Phase 1
0.7579 Intermediate Similarity NPD4786 Approved
0.7573 Intermediate Similarity NPD7640 Approved
0.7573 Intermediate Similarity NPD7639 Approved
0.7553 Intermediate Similarity NPD3667 Approved
0.7551 Intermediate Similarity NPD5328 Approved
0.7547 Intermediate Similarity NPD5739 Approved
0.7547 Intermediate Similarity NPD6675 Approved
0.7547 Intermediate Similarity NPD6402 Approved
0.7547 Intermediate Similarity NPD7128 Approved
0.75 Intermediate Similarity NPD7115 Discovery
0.7423 Intermediate Similarity NPD5330 Approved
0.7423 Intermediate Similarity NPD6409 Approved
0.7423 Intermediate Similarity NPD6684 Approved
0.7423 Intermediate Similarity NPD7334 Approved
0.7423 Intermediate Similarity NPD7146 Approved
0.7423 Intermediate Similarity NPD7521 Approved
0.7407 Intermediate Similarity NPD6899 Approved
0.7407 Intermediate Similarity NPD7320 Approved
0.7407 Intermediate Similarity NPD6881 Approved
0.74 Intermediate Similarity NPD6411 Approved
0.74 Intermediate Similarity NPD6079 Approved
0.7379 Intermediate Similarity NPD6084 Phase 2
0.7379 Intermediate Similarity NPD6083 Phase 2
0.7374 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD8130 Phase 1
0.7347 Intermediate Similarity NPD3573 Approved
0.7339 Intermediate Similarity NPD6373 Approved
0.7339 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD6372 Approved
0.7315 Intermediate Similarity NPD6412 Phase 2
0.7315 Intermediate Similarity NPD5701 Approved
0.7315 Intermediate Similarity NPD5697 Approved
0.7308 Intermediate Similarity NPD4225 Approved
0.7273 Intermediate Similarity NPD5737 Approved
0.7273 Intermediate Similarity NPD6883 Approved
0.7273 Intermediate Similarity NPD6672 Approved
0.7273 Intermediate Similarity NPD7290 Approved
0.7273 Intermediate Similarity NPD7102 Approved
0.7273 Intermediate Similarity NPD6903 Approved
0.7248 Intermediate Similarity NPD6011 Approved
0.7232 Intermediate Similarity NPD8133 Approved
0.7232 Intermediate Similarity NPD4632 Approved
0.7216 Intermediate Similarity NPD3665 Phase 1
0.7216 Intermediate Similarity NPD3133 Approved
0.7216 Intermediate Similarity NPD3666 Approved
0.7207 Intermediate Similarity NPD6649 Approved
0.7207 Intermediate Similarity NPD6847 Approved
0.7207 Intermediate Similarity NPD6617 Approved
0.7207 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD6869 Approved
0.7207 Intermediate Similarity NPD6650 Approved
0.72 Intermediate Similarity NPD6101 Approved
0.72 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD6013 Approved
0.7182 Intermediate Similarity NPD6014 Approved
0.7182 Intermediate Similarity NPD6012 Approved
0.7158 Intermediate Similarity NPD7525 Registered
0.7157 Intermediate Similarity NPD4202 Approved
0.7143 Intermediate Similarity NPD6882 Approved
0.7115 Intermediate Similarity NPD5222 Approved
0.7115 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD5221 Approved
0.7115 Intermediate Similarity NPD4697 Phase 3
0.7097 Intermediate Similarity NPD6117 Approved
0.7091 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD6686 Approved
0.7048 Intermediate Similarity NPD5173 Approved
0.7048 Intermediate Similarity NPD4755 Approved
0.7041 Intermediate Similarity NPD3668 Phase 3
0.7025 Intermediate Similarity NPD7736 Approved
0.7021 Intermediate Similarity NPD6116 Phase 1
0.7019 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD5695 Phase 3
0.7009 Intermediate Similarity NPD6319 Approved
0.7 Intermediate Similarity NPD7507 Approved
0.6981 Remote Similarity NPD5696 Approved
0.6964 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6868 Approved
0.6952 Remote Similarity NPD7732 Phase 3
0.6952 Remote Similarity NPD7614 Phase 1
0.6947 Remote Similarity NPD6115 Approved
0.6947 Remote Similarity NPD6114 Approved
0.6947 Remote Similarity NPD6697 Approved
0.6947 Remote Similarity NPD6118 Approved
0.6944 Remote Similarity NPD7632 Discontinued
0.6916 Remote Similarity NPD5285 Approved
0.6916 Remote Similarity NPD5286 Approved
0.6916 Remote Similarity NPD4696 Approved
0.6916 Remote Similarity NPD4700 Approved
0.69 Remote Similarity NPD6098 Approved
0.6897 Remote Similarity NPD6009 Approved
0.6882 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6864 Remote Similarity NPD8294 Approved
0.6864 Remote Similarity NPD8377 Approved
0.6863 Remote Similarity NPD4753 Phase 2
0.6863 Remote Similarity NPD6673 Approved
0.6863 Remote Similarity NPD6904 Approved
0.6863 Remote Similarity NPD6080 Approved
0.6852 Remote Similarity NPD5223 Approved
0.6838 Remote Similarity NPD6335 Approved
0.6837 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6833 Remote Similarity NPD7604 Phase 2
0.6829 Remote Similarity NPD7319 Approved
0.6827 Remote Similarity NPD5779 Approved
0.6827 Remote Similarity NPD5778 Approved
0.681 Remote Similarity NPD6274 Approved
0.6809 Remote Similarity NPD7339 Approved
0.6809 Remote Similarity NPD6942 Approved
0.6807 Remote Similarity NPD8379 Approved
0.6807 Remote Similarity NPD5983 Phase 2
0.6807 Remote Similarity NPD8296 Approved
0.6807 Remote Similarity NPD8380 Approved
0.6807 Remote Similarity NPD8335 Approved
0.6807 Remote Similarity NPD8033 Approved
0.6807 Remote Similarity NPD8378 Approved
0.6804 Remote Similarity NPD4695 Discontinued
0.6803 Remote Similarity NPD8293 Discontinued
0.6789 Remote Similarity NPD5224 Approved
0.6789 Remote Similarity NPD5226 Approved
0.6789 Remote Similarity NPD4633 Approved
0.6789 Remote Similarity NPD5225 Approved
0.6789 Remote Similarity NPD5211 Phase 2
0.678 Remote Similarity NPD7101 Approved
0.678 Remote Similarity NPD7100 Approved
0.678 Remote Similarity NPD7516 Approved
0.6777 Remote Similarity NPD7492 Approved
0.6757 Remote Similarity NPD6008 Approved
0.6752 Remote Similarity NPD6317 Approved
0.6737 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6733 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5279 Phase 3
0.6727 Remote Similarity NPD4754 Approved
0.6727 Remote Similarity NPD5174 Approved
0.6727 Remote Similarity NPD5175 Approved
0.6723 Remote Similarity NPD6054 Approved
0.6723 Remote Similarity NPD6059 Approved
0.6721 Remote Similarity NPD6336 Discontinued
0.6721 Remote Similarity NPD6616 Approved
0.6696 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6695 Remote Similarity NPD7327 Approved
0.6695 Remote Similarity NPD7328 Approved
0.6695 Remote Similarity NPD6313 Approved
0.6695 Remote Similarity NPD6314 Approved
0.6667 Remote Similarity NPD4634 Approved
0.6667 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD7078 Approved
0.6667 Remote Similarity NPD6909 Approved
0.6634 Remote Similarity NPD1694 Approved
0.6634 Remote Similarity NPD5329 Approved
0.6612 Remote Similarity NPD6370 Approved
0.6607 Remote Similarity NPD4768 Approved
0.6607 Remote Similarity NPD4767 Approved
0.6604 Remote Similarity NPD6001 Approved
0.6602 Remote Similarity NPD5208 Approved
0.66 Remote Similarity NPD4788 Approved
0.6571 Remote Similarity NPD5281 Approved
0.6571 Remote Similarity NPD5693 Phase 1
0.6571 Remote Similarity NPD5284 Approved
0.6571 Remote Similarity NPD6050 Approved
0.6557 Remote Similarity NPD6067 Discontinued
0.6542 Remote Similarity NPD4629 Approved
0.6542 Remote Similarity NPD5210 Approved
0.6538 Remote Similarity NPD6051 Approved
0.6535 Remote Similarity NPD4197 Approved
0.6529 Remote Similarity NPD7503 Approved
0.6529 Remote Similarity NPD8513 Phase 3
0.6529 Remote Similarity NPD6015 Approved
0.6529 Remote Similarity NPD6016 Approved
0.6529 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6529 Remote Similarity NPD8517 Approved
0.6529 Remote Similarity NPD8515 Approved
0.6529 Remote Similarity NPD8516 Approved
0.6505 Remote Similarity NPD7524 Approved
0.6491 Remote Similarity NPD4730 Approved
0.6491 Remote Similarity NPD4729 Approved
0.6491 Remote Similarity NPD5128 Approved
0.6491 Remote Similarity NPD5168 Approved
0.6489 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6476 Remote Similarity NPD5692 Phase 3

Structure

External Identifiers

PubChem CID   21578960
ChEMBL   CHEMBL518143
ZINC  

Physicochemical Properties

Molecular Weight:  514.37
ALogP:  1.6402
MLogP:  4.43
XLogP:  8.453
# Rotatable Bonds:  13
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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