Natural Product: NPC84121

Natural Product ID:  NPC84121
Common Name:   3Beta-Acetoxy-6Beta-Hydroxy-Olean-18-Ene
IUPAC Name:   [(3S,4aR,5R,6aS,6aR,6bR,8aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate
Synonyms:  
Molecular Formula:   C32H52O3
Standard InCHIKey:  AREVFNRRRYVDPO-WKLSDETGSA-N
Standard InCHI:  InChI=1S/C32H52O3/c1-20(33)35-25-12-13-30(7)24-11-10-21-22-18-27(2,3)14-15-29(22,6)16-17-31(21,8)32(24,9)19-23(34)26(30)28(25,4)5/h18,21,23-26,34H,10-17,19H2,1-9H3/t21-,23-,24-,25+,26+,29-,30-,31-,32-/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)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
NPO33201 celastraceae sp. Species Celastraceae Eukaryota PMID[22487595]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT460 Cell Line MT2 Homo sapiens Activity = 124 % 8064296
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 Inhibition = 102 % 20674349

  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 NPC84121 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
1.0 High Similarity NPC137306
0.9875 High Similarity NPC191965
0.9375 High Similarity NPC290495
0.9375 High Similarity NPC195334
0.9259 High Similarity NPC286786
0.9146 High Similarity NPC132386
0.9136 High Similarity NPC108476
0.908 High Similarity NPC86368
0.907 High Similarity NPC113989
0.907 High Similarity NPC120840
0.9059 High Similarity NPC40552
0.9059 High Similarity NPC246708
0.9 High Similarity NPC300499
0.8989 High Similarity NPC327179
0.8977 High Similarity NPC215700
0.8966 High Similarity NPC60755
0.8966 High Similarity NPC77099
0.8966 High Similarity NPC470590
0.8966 High Similarity NPC285184
0.8953 High Similarity NPC290972
0.8953 High Similarity NPC64872
0.8953 High Similarity NPC470588
0.8953 High Similarity NPC25906
0.8953 High Similarity NPC30522
0.8941 High Similarity NPC307426
0.8941 High Similarity NPC242468
0.8941 High Similarity NPC293564
0.8941 High Similarity NPC102683
0.8941 High Similarity NPC171203
0.8941 High Similarity NPC68160
0.8941 High Similarity NPC130577
0.8941 High Similarity NPC142415
0.8941 High Similarity NPC18064
0.8941 High Similarity NPC51700
0.8941 High Similarity NPC88716
0.8941 High Similarity NPC98442
0.8916 High Similarity NPC52108
0.8916 High Similarity NPC474789
0.8902 High Similarity NPC142163
0.8876 High Similarity NPC474727
0.8875 High Similarity NPC40394
0.8875 High Similarity NPC101475
0.8875 High Similarity NPC157996
0.8875 High Similarity NPC34177
0.8864 High Similarity NPC63118
0.8864 High Similarity NPC49776
0.8864 High Similarity NPC474436
0.8851 High Similarity NPC474728
0.8851 High Similarity NPC18872
0.8851 High Similarity NPC130278
0.8851 High Similarity NPC210037
0.8851 High Similarity NPC290614
0.8851 High Similarity NPC120968
0.8851 High Similarity NPC273621
0.8851 High Similarity NPC227467
0.8851 High Similarity NPC477872
0.8851 High Similarity NPC7260
0.8837 High Similarity NPC181225
0.8837 High Similarity NPC290690
0.8837 High Similarity NPC17733
0.8837 High Similarity NPC470629
0.8837 High Similarity NPC182797
0.8837 High Similarity NPC473242
0.8837 High Similarity NPC474512
0.8837 High Similarity NPC52169
0.8824 High Similarity NPC10005
0.8824 High Similarity NPC91525
0.8824 High Similarity NPC9892
0.8824 High Similarity NPC329943
0.8824 High Similarity NPC72638
0.8824 High Similarity NPC325594
0.8791 High Similarity NPC58942
0.8791 High Similarity NPC477876
0.8791 High Similarity NPC260149
0.8791 High Similarity NPC477875
0.8778 High Similarity NPC230151
0.8765 High Similarity NPC230295
0.8765 High Similarity NPC474989
0.8765 High Similarity NPC158662
0.8765 High Similarity NPC470396
0.8765 High Similarity NPC196753
0.8765 High Similarity NPC22955
0.8765 High Similarity NPC99168
0.8765 High Similarity NPC98386
0.8765 High Similarity NPC253807
0.8764 High Similarity NPC74751
0.8764 High Similarity NPC296164
0.8764 High Similarity NPC78580
0.8764 High Similarity NPC23621
0.8764 High Similarity NPC184006
0.875 High Similarity NPC105189
0.875 High Similarity NPC265328
0.875 High Similarity NPC187722
0.875 High Similarity NPC120098
0.875 High Similarity NPC290598
0.875 High Similarity NPC27765
0.875 High Similarity NPC122418
0.875 High Similarity NPC30590
0.8736 High Similarity NPC234346
0.8736 High Similarity NPC293048
0.8736 High Similarity NPC225585
0.8736 High Similarity NPC270768
0.8736 High Similarity NPC127689
0.8736 High Similarity NPC198664
0.8736 High Similarity NPC474972
0.8736 High Similarity NPC95246
0.8736 High Similarity NPC130520
0.8736 High Similarity NPC274330
0.8736 High Similarity NPC59263
0.8736 High Similarity NPC161751
0.8736 High Similarity NPC143232
0.8736 High Similarity NPC121798
0.8736 High Similarity NPC263393
0.8736 High Similarity NPC61543
0.8721 High Similarity NPC46912
0.8721 High Similarity NPC162107
0.8696 High Similarity NPC474190
0.8696 High Similarity NPC476195
0.869 High Similarity NPC5280
0.8681 High Similarity NPC476878
0.8681 High Similarity NPC476879
0.8675 High Similarity NPC116202
0.8667 High Similarity NPC23241
0.8667 High Similarity NPC195715
0.8659 High Similarity NPC291379
0.8659 High Similarity NPC53744
0.8659 High Similarity NPC100906
0.8652 High Similarity NPC295643
0.8652 High Similarity NPC118519
0.8652 High Similarity NPC229281
0.8652 High Similarity NPC158059
0.8652 High Similarity NPC202728
0.8652 High Similarity NPC74855
0.8652 High Similarity NPC307335
0.8652 High Similarity NPC136313
0.8652 High Similarity NPC214756
0.8652 High Similarity NPC272075
0.8642 High Similarity NPC84868
0.8636 High Similarity NPC86372
0.8636 High Similarity NPC470589
0.8636 High Similarity NPC172361
0.8636 High Similarity NPC126369
0.8636 High Similarity NPC193750
0.8636 High Similarity NPC111110
0.8636 High Similarity NPC291028
0.8625 High Similarity NPC138374
0.8625 High Similarity NPC34700
0.8621 High Similarity NPC224145
0.8605 High Similarity NPC474970
0.8602 High Similarity NPC233012
0.8602 High Similarity NPC476132
0.8602 High Similarity NPC96784
0.8602 High Similarity NPC235920
0.8602 High Similarity NPC54909
0.8602 High Similarity NPC473160
0.8587 High Similarity NPC164349
0.8587 High Similarity NPC471966
0.8571 High Similarity NPC304899
0.8571 High Similarity NPC253115
0.8571 High Similarity NPC304285
0.8556 High Similarity NPC91010
0.8556 High Similarity NPC282395
0.8556 High Similarity NPC263548
0.8556 High Similarity NPC231063
0.8556 High Similarity NPC145667
0.8556 High Similarity NPC114159
0.8556 High Similarity NPC299996
0.8556 High Similarity NPC20235
0.8556 High Similarity NPC88116
0.8556 High Similarity NPC6818
0.8556 High Similarity NPC32407
0.8556 High Similarity NPC191412
0.8554 High Similarity NPC295131
0.8539 High Similarity NPC84319
0.8539 High Similarity NPC235884
0.8539 High Similarity NPC145067
0.8539 High Similarity NPC472149
0.8539 High Similarity NPC25299
0.8539 High Similarity NPC155120
0.8539 High Similarity NPC306541
0.8539 High Similarity NPC4036
0.8539 High Similarity NPC38754
0.8539 High Similarity NPC233455
0.8539 High Similarity NPC228784
0.8539 High Similarity NPC474525
0.8539 High Similarity NPC288833
0.8539 High Similarity NPC324341
0.8539 High Similarity NPC158030
0.8539 High Similarity NPC52021
0.8539 High Similarity NPC282616
0.8539 High Similarity NPC966
0.8539 High Similarity NPC71074
0.8539 High Similarity NPC300351
0.8539 High Similarity NPC65120
0.8523 High Similarity NPC474686
0.8523 High Similarity NPC475049
0.8519 High Similarity NPC106364
0.8511 High Similarity NPC283343
0.8511 High Similarity NPC273668
0.8511 High Similarity NPC258547

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC84121 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
0.8889 High Similarity NPD7645 Phase 2
0.8764 High Similarity NPD7748 Approved
0.8681 High Similarity NPD7902 Approved
0.8539 High Similarity NPD7515 Phase 2
0.8352 Intermediate Similarity NPD7900 Approved
0.8352 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7935 Intermediate Similarity NPD8035 Phase 2
0.7935 Intermediate Similarity NPD8034 Phase 2
0.7907 Intermediate Similarity NPD7525 Registered
0.7865 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.766 Intermediate Similarity NPD6399 Phase 3
0.7629 Intermediate Similarity NPD7638 Approved
0.7551 Intermediate Similarity NPD7639 Approved
0.7551 Intermediate Similarity NPD7640 Approved
0.7529 Intermediate Similarity NPD7339 Approved
0.7529 Intermediate Similarity NPD6942 Approved
0.7442 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD3618 Phase 1
0.7363 Intermediate Similarity NPD4786 Approved
0.7353 Intermediate Similarity NPD6675 Approved
0.7353 Intermediate Similarity NPD6402 Approved
0.7353 Intermediate Similarity NPD7128 Approved
0.7353 Intermediate Similarity NPD5739 Approved
0.734 Intermediate Similarity NPD5328 Approved
0.7333 Intermediate Similarity NPD3667 Approved
0.7212 Intermediate Similarity NPD7320 Approved
0.7212 Intermediate Similarity NPD6899 Approved
0.7212 Intermediate Similarity NPD6881 Approved
0.7204 Intermediate Similarity NPD7334 Approved
0.7204 Intermediate Similarity NPD7521 Approved
0.7204 Intermediate Similarity NPD6684 Approved
0.7204 Intermediate Similarity NPD7146 Approved
0.7204 Intermediate Similarity NPD6409 Approved
0.7204 Intermediate Similarity NPD5330 Approved
0.7188 Intermediate Similarity NPD6079 Approved
0.717 Intermediate Similarity NPD8130 Phase 1
0.7143 Intermediate Similarity NPD6373 Approved
0.7143 Intermediate Similarity NPD6372 Approved
0.7143 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD3573 Approved
0.7115 Intermediate Similarity NPD5701 Approved
0.7115 Intermediate Similarity NPD5697 Approved
0.7113 Intermediate Similarity NPD4202 Approved
0.7103 Intermediate Similarity NPD8297 Approved
0.708 Intermediate Similarity NPD8328 Phase 3
0.7075 Intermediate Similarity NPD6883 Approved
0.7075 Intermediate Similarity NPD7102 Approved
0.7075 Intermediate Similarity NPD7290 Approved
0.7053 Intermediate Similarity NPD6903 Approved
0.7048 Intermediate Similarity NPD6011 Approved
0.701 Intermediate Similarity NPD6411 Approved
0.7009 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD6869 Approved
0.7009 Intermediate Similarity NPD6649 Approved
0.7009 Intermediate Similarity NPD6650 Approved
0.7009 Intermediate Similarity NPD6847 Approved
0.7009 Intermediate Similarity NPD6617 Approved
0.7 Intermediate Similarity NPD6083 Phase 2
0.7 Intermediate Similarity NPD6084 Phase 2
0.7 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.6989 Remote Similarity NPD3133 Approved
0.6989 Remote Similarity NPD3665 Phase 1
0.6989 Remote Similarity NPD3666 Approved
0.6981 Remote Similarity NPD6012 Approved
0.6981 Remote Similarity NPD6013 Approved
0.6981 Remote Similarity NPD6014 Approved
0.6979 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6979 Remote Similarity NPD6051 Approved
0.6964 Remote Similarity NPD8377 Approved
0.6964 Remote Similarity NPD8294 Approved
0.6944 Remote Similarity NPD6882 Approved
0.6932 Remote Similarity NPD8264 Approved
0.6931 Remote Similarity NPD4225 Approved
0.6903 Remote Similarity NPD8033 Approved
0.6903 Remote Similarity NPD8378 Approved
0.6903 Remote Similarity NPD8380 Approved
0.6903 Remote Similarity NPD8379 Approved
0.6903 Remote Similarity NPD8296 Approved
0.6903 Remote Similarity NPD8335 Approved
0.6893 Remote Similarity NPD7632 Discontinued
0.6875 Remote Similarity NPD6672 Approved
0.6875 Remote Similarity NPD5737 Approved
0.6832 Remote Similarity NPD4755 Approved
0.6818 Remote Similarity NPD6926 Approved
0.6818 Remote Similarity NPD6924 Approved
0.6804 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6804 Remote Similarity NPD6101 Approved
0.6786 Remote Similarity NPD7328 Approved
0.6786 Remote Similarity NPD7327 Approved
0.6782 Remote Similarity NPD4243 Approved
0.6778 Remote Similarity NPD6116 Phase 1
0.6739 Remote Similarity NPD7509 Discontinued
0.6733 Remote Similarity NPD4697 Phase 3
0.6733 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5222 Approved
0.6733 Remote Similarity NPD5221 Approved
0.6726 Remote Similarity NPD7516 Approved
0.6699 Remote Similarity NPD5286 Approved
0.6699 Remote Similarity NPD5285 Approved
0.6699 Remote Similarity NPD4700 Approved
0.6699 Remote Similarity NPD4696 Approved
0.6696 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD6933 Approved
0.6667 Remote Similarity NPD6098 Approved
0.6637 Remote Similarity NPD6335 Approved
0.6636 Remote Similarity NPD6412 Phase 2
0.6635 Remote Similarity NPD5223 Approved
0.6634 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6634 Remote Similarity NPD5695 Phase 3
0.6632 Remote Similarity NPD3668 Phase 3
0.6632 Remote Similarity NPD7338 Clinical (unspecified phase)
0.663 Remote Similarity NPD4195 Approved
0.6629 Remote Similarity NPD4784 Approved
0.6629 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6629 Remote Similarity NPD4785 Approved
0.6609 Remote Similarity NPD7503 Approved
0.6607 Remote Similarity NPD6274 Approved
0.6607 Remote Similarity NPD6868 Approved
0.6602 Remote Similarity NPD5290 Discontinued
0.6602 Remote Similarity NPD5696 Approved
0.6598 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7152 Approved
0.6591 Remote Similarity NPD7150 Approved
0.6591 Remote Similarity NPD7151 Approved
0.6579 Remote Similarity NPD7100 Approved
0.6579 Remote Similarity NPD7101 Approved
0.6577 Remote Similarity NPD4632 Approved
0.6577 Remote Similarity NPD8133 Approved
0.6571 Remote Similarity NPD5225 Approved
0.6571 Remote Similarity NPD4633 Approved
0.6571 Remote Similarity NPD5226 Approved
0.6571 Remote Similarity NPD5224 Approved
0.6571 Remote Similarity NPD5211 Phase 2
0.6569 Remote Similarity NPD7614 Phase 1
0.6569 Remote Similarity NPD7732 Phase 3
0.6559 Remote Similarity NPD4748 Discontinued
0.6555 Remote Similarity NPD7736 Approved
0.6552 Remote Similarity NPD6922 Approved
0.6552 Remote Similarity NPD6923 Approved
0.6549 Remote Similarity NPD6317 Approved
0.6542 Remote Similarity NPD6008 Approved
0.6526 Remote Similarity NPD6695 Phase 3
0.6522 Remote Similarity NPD6114 Approved
0.6522 Remote Similarity NPD6115 Approved
0.6522 Remote Similarity NPD6697 Approved
0.6522 Remote Similarity NPD6118 Approved
0.6514 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6509 Remote Similarity NPD5175 Approved
0.6509 Remote Similarity NPD4754 Approved
0.6509 Remote Similarity NPD5174 Approved
0.65 Remote Similarity NPD7637 Suspended
0.6495 Remote Similarity NPD5279 Phase 3
0.6491 Remote Similarity NPD6313 Approved
0.6491 Remote Similarity NPD6314 Approved
0.6477 Remote Similarity NPD7144 Approved
0.6477 Remote Similarity NPD7143 Approved
0.6466 Remote Similarity NPD6908 Approved
0.6466 Remote Similarity NPD6909 Approved
0.6465 Remote Similarity NPD4753 Phase 2
0.6465 Remote Similarity NPD6904 Approved
0.6465 Remote Similarity NPD6673 Approved
0.6465 Remote Similarity NPD6080 Approved
0.6452 Remote Similarity NPD6929 Approved
0.6449 Remote Similarity NPD5141 Approved
0.6436 Remote Similarity NPD5779 Approved
0.6436 Remote Similarity NPD5778 Approved
0.6429 Remote Similarity NPD7750 Discontinued
0.6422 Remote Similarity NPD6686 Approved
0.6421 Remote Similarity NPD4221 Approved
0.6421 Remote Similarity NPD4223 Phase 3
0.6421 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6404 Remote Similarity NPD6009 Approved
0.6392 Remote Similarity NPD5329 Approved
0.6392 Remote Similarity NPD1694 Approved
0.6389 Remote Similarity NPD4767 Approved
0.6389 Remote Similarity NPD4768 Approved
0.6387 Remote Similarity NPD7507 Approved
0.6383 Remote Similarity NPD4695 Discontinued
0.6383 Remote Similarity NPD6930 Phase 2
0.6383 Remote Similarity NPD6931 Approved
0.6379 Remote Similarity NPD6319 Approved
0.6374 Remote Similarity NPD5275 Approved
0.6374 Remote Similarity NPD4190 Phase 3
0.6373 Remote Similarity NPD6001 Approved
0.6364 Remote Similarity NPD5208 Approved
0.6356 Remote Similarity NPD7604 Phase 2
0.6354 Remote Similarity NPD4788 Approved
0.6337 Remote Similarity NPD5284 Approved
0.6337 Remote Similarity NPD5281 Approved
0.6333 Remote Similarity NPD8293 Discontinued
0.6327 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6325 Remote Similarity NPD5983 Phase 2
0.6325 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6321 Remote Similarity NPD5344 Discontinued
0.631 Remote Similarity NPD368 Approved
0.6306 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6303 Remote Similarity NPD7492 Approved

Structure

External Identifiers

PubChem CID   60143459
ChEMBL   CHEMBL2023108
ZINC  

Physicochemical Properties

Molecular Weight:  484.39
ALogP:  2.752
MLogP:  4.65
XLogP:  10.214
# Rotatable Bonds:  12
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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