Natural Product: NPC312660

Natural Product ID:  NPC312660
Common Name:   29-Acetoxy-3-Oxo-Olean-18-Ene
IUPAC Name:   [(2R,4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picen-2-yl]methyl acetate
Synonyms:  
Molecular Formula:   C32H50O3
Standard InCHIKey:  UCBUIQWUUCGLPW-IQBPSNJQSA-N
Standard InCHI:  InChI=1S/C32H50O3/c1-21(33)35-20-28(4)15-16-29(5)17-18-31(7)22(23(29)19-28)9-10-25-30(6)13-12-26(34)27(2,3)24(30)11-14-32(25,31)8/h19,22,24-25H,9-18,20H2,1-8H3/t22-,24+,25-,28-,29-,30+,31-,32-/m1/s1
Canonical SMILES:  CC(=O)OC[C@]1(C)CC[C@]2(C(=C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(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 = 116 % 10.1016/0960-894X(95)00326-O
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 Inhibition = 116 % 19425589

  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 NPC312660 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
0.9487 High Similarity NPC267517
0.9268 High Similarity NPC10005
0.9268 High Similarity NPC329943
0.9268 High Similarity NPC9892
0.9268 High Similarity NPC91525
0.9167 High Similarity NPC474700
0.9157 High Similarity NPC46912
0.9157 High Similarity NPC162107
0.9048 High Similarity NPC224145
0.9048 High Similarity NPC474845
0.9012 High Similarity NPC69101
0.9012 High Similarity NPC251779
0.8953 High Similarity NPC285184
0.8953 High Similarity NPC77099
0.8953 High Similarity NPC60755
0.8953 High Similarity NPC470590
0.8941 High Similarity NPC475049
0.8902 High Similarity NPC200752
0.8889 High Similarity NPC274050
0.8889 High Similarity NPC162632
0.8889 High Similarity NPC263272
0.8889 High Similarity NPC108476
0.8889 High Similarity NPC267691
0.8851 High Similarity NPC169343
0.8837 High Similarity NPC120840
0.8837 High Similarity NPC113989
0.8837 High Similarity NPC474728
0.8824 High Similarity NPC474511
0.8824 High Similarity NPC474474
0.8824 High Similarity NPC1753
0.878 High Similarity NPC310989
0.878 High Similarity NPC163236
0.875 High Similarity NPC74751
0.8721 High Similarity NPC30522
0.8721 High Similarity NPC470588
0.8706 High Similarity NPC158141
0.8706 High Similarity NPC173089
0.8675 High Similarity NPC70834
0.8675 High Similarity NPC132386
0.8659 High Similarity NPC290495
0.8659 High Similarity NPC3915
0.8659 High Similarity NPC195334
0.8659 High Similarity NPC474955
0.8652 High Similarity NPC195715
0.8642 High Similarity NPC16394
0.8636 High Similarity NPC86368
0.8625 High Similarity NPC472300
0.8621 High Similarity NPC198818
0.8605 High Similarity NPC473242
0.8605 High Similarity NPC470629
0.8605 High Similarity NPC290690
0.8605 High Similarity NPC40552
0.8605 High Similarity NPC246708
0.8605 High Similarity NPC17733
0.8605 High Similarity NPC181225
0.8605 High Similarity NPC474512
0.8588 High Similarity NPC264127
0.8571 High Similarity NPC96095
0.8571 High Similarity NPC180834
0.8556 High Similarity NPC327179
0.8554 High Similarity NPC286786
0.8539 High Similarity NPC78580
0.8539 High Similarity NPC296164
0.8539 High Similarity NPC23621
0.8539 High Similarity NPC184006
0.8537 High Similarity NPC104545
0.8537 High Similarity NPC477057
0.8523 High Similarity NPC38754
0.8519 High Similarity NPC4827
0.8506 High Similarity NPC198664
0.8506 High Similarity NPC143232
0.8506 High Similarity NPC281524
0.8506 High Similarity NPC274330
0.8488 Intermediate Similarity NPC307426
0.8488 Intermediate Similarity NPC102683
0.8488 Intermediate Similarity NPC51700
0.8488 Intermediate Similarity NPC18064
0.8488 Intermediate Similarity NPC130577
0.8488 Intermediate Similarity NPC98442
0.8488 Intermediate Similarity NPC71507
0.8488 Intermediate Similarity NPC242468
0.8488 Intermediate Similarity NPC68160
0.8488 Intermediate Similarity NPC293564
0.8488 Intermediate Similarity NPC142415
0.8488 Intermediate Similarity NPC88716
0.8488 Intermediate Similarity NPC171203
0.8481 Intermediate Similarity NPC166797
0.8471 Intermediate Similarity NPC470223
0.8462 Intermediate Similarity NPC26413
0.8462 Intermediate Similarity NPC158347
0.8444 Intermediate Similarity NPC23241
0.8444 Intermediate Similarity NPC474727
0.8434 Intermediate Similarity NPC471898
0.8434 Intermediate Similarity NPC327002
0.8427 Intermediate Similarity NPC49776
0.8427 Intermediate Similarity NPC214756
0.8427 Intermediate Similarity NPC295643
0.8427 Intermediate Similarity NPC474436
0.8427 Intermediate Similarity NPC272075
0.8427 Intermediate Similarity NPC63118
0.8415 Intermediate Similarity NPC327674
0.8415 Intermediate Similarity NPC199595
0.8415 Intermediate Similarity NPC231431
0.8409 Intermediate Similarity NPC291028
0.8409 Intermediate Similarity NPC470589
0.8409 Intermediate Similarity NPC46441
0.8409 Intermediate Similarity NPC126369
0.8409 Intermediate Similarity NPC193750
0.8409 Intermediate Similarity NPC111110
0.8395 Intermediate Similarity NPC107039
0.8395 Intermediate Similarity NPC471899
0.8395 Intermediate Similarity NPC471897
0.8391 Intermediate Similarity NPC52169
0.8391 Intermediate Similarity NPC472220
0.8391 Intermediate Similarity NPC97884
0.8391 Intermediate Similarity NPC182797
0.8372 Intermediate Similarity NPC195640
0.8372 Intermediate Similarity NPC325594
0.8372 Intermediate Similarity NPC72638
0.8372 Intermediate Similarity NPC324063
0.837 Intermediate Similarity NPC58942
0.837 Intermediate Similarity NPC471966
0.837 Intermediate Similarity NPC260149
0.8353 Intermediate Similarity NPC156981
0.8352 Intermediate Similarity NPC230151
0.8333 Intermediate Similarity NPC148964
0.8315 Intermediate Similarity NPC158030
0.8315 Intermediate Similarity NPC65120
0.8315 Intermediate Similarity NPC145067
0.8315 Intermediate Similarity NPC474525
0.8315 Intermediate Similarity NPC105189
0.8315 Intermediate Similarity NPC187722
0.8315 Intermediate Similarity NPC6255
0.8315 Intermediate Similarity NPC4036
0.8315 Intermediate Similarity NPC233455
0.8315 Intermediate Similarity NPC471588
0.8313 Intermediate Similarity NPC37038
0.8295 Intermediate Similarity NPC130520
0.8295 Intermediate Similarity NPC477973
0.8295 Intermediate Similarity NPC121798
0.8295 Intermediate Similarity NPC263393
0.8295 Intermediate Similarity NPC61543
0.8295 Intermediate Similarity NPC225585
0.8295 Intermediate Similarity NPC127689
0.8295 Intermediate Similarity NPC474570
0.8295 Intermediate Similarity NPC234346
0.8295 Intermediate Similarity NPC469546
0.8295 Intermediate Similarity NPC290972
0.8295 Intermediate Similarity NPC474972
0.8295 Intermediate Similarity NPC161751
0.8295 Intermediate Similarity NPC25906
0.8295 Intermediate Similarity NPC64872
0.8295 Intermediate Similarity NPC293048
0.8295 Intermediate Similarity NPC270768
0.8295 Intermediate Similarity NPC95246
0.8295 Intermediate Similarity NPC474686
0.8295 Intermediate Similarity NPC59263
0.8293 Intermediate Similarity NPC260385
0.8293 Intermediate Similarity NPC280654
0.8293 Intermediate Similarity NPC110094
0.8293 Intermediate Similarity NPC63020
0.8276 Intermediate Similarity NPC73064
0.8272 Intermediate Similarity NPC899
0.8272 Intermediate Similarity NPC89294
0.8261 Intermediate Similarity NPC476879
0.8261 Intermediate Similarity NPC476878
0.8256 Intermediate Similarity NPC274724
0.8256 Intermediate Similarity NPC191965
0.8256 Intermediate Similarity NPC323765
0.8256 Intermediate Similarity NPC2709
0.8256 Intermediate Similarity NPC474537
0.8256 Intermediate Similarity NPC133954
0.8222 Intermediate Similarity NPC118490
0.8222 Intermediate Similarity NPC74855
0.8222 Intermediate Similarity NPC118519
0.8222 Intermediate Similarity NPC307335
0.8222 Intermediate Similarity NPC229281
0.8222 Intermediate Similarity NPC202728
0.8222 Intermediate Similarity NPC263780
0.8222 Intermediate Similarity NPC158059
0.8222 Intermediate Similarity NPC136313
0.8214 Intermediate Similarity NPC142244
0.8205 Intermediate Similarity NPC286814
0.8202 Intermediate Similarity NPC86372
0.8202 Intermediate Similarity NPC172361
0.8202 Intermediate Similarity NPC130278
0.8202 Intermediate Similarity NPC76286
0.8202 Intermediate Similarity NPC18872
0.8202 Intermediate Similarity NPC210037
0.8202 Intermediate Similarity NPC120968
0.8202 Intermediate Similarity NPC477872
0.8202 Intermediate Similarity NPC290614
0.8202 Intermediate Similarity NPC7260
0.8202 Intermediate Similarity NPC227467
0.8202 Intermediate Similarity NPC328141
0.8202 Intermediate Similarity NPC273621
0.8193 Intermediate Similarity NPC471475
0.8191 Intermediate Similarity NPC54909
0.8191 Intermediate Similarity NPC476888
0.8191 Intermediate Similarity NPC233012

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC312660 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
0.875 High Similarity NPD7748 Approved
0.875 High Similarity NPD7901 Clinical (unspecified phase)
0.875 High Similarity NPD7900 Approved
0.8605 High Similarity NPD7513 Clinical (unspecified phase)
0.8462 Intermediate Similarity NPD7902 Approved
0.8372 Intermediate Similarity NPD7521 Approved
0.8372 Intermediate Similarity NPD6409 Approved
0.8372 Intermediate Similarity NPD5330 Approved
0.8372 Intermediate Similarity NPD7334 Approved
0.8372 Intermediate Similarity NPD6684 Approved
0.8372 Intermediate Similarity NPD7146 Approved
0.8315 Intermediate Similarity NPD7515 Phase 2
0.8182 Intermediate Similarity NPD6672 Approved
0.8182 Intermediate Similarity NPD6903 Approved
0.8182 Intermediate Similarity NPD5737 Approved
0.8022 Intermediate Similarity NPD6399 Phase 3
0.7955 Intermediate Similarity NPD6098 Approved
0.7889 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD3573 Approved
0.7766 Intermediate Similarity NPD7732 Phase 3
0.7727 Intermediate Similarity NPD4786 Approved
0.7701 Intermediate Similarity NPD3667 Approved
0.7692 Intermediate Similarity NPD6904 Approved
0.7692 Intermediate Similarity NPD6080 Approved
0.7692 Intermediate Similarity NPD6673 Approved
0.7582 Intermediate Similarity NPD5208 Approved
0.7528 Intermediate Similarity NPD3668 Phase 3
0.7527 Intermediate Similarity NPD8034 Phase 2
0.7527 Intermediate Similarity NPD8035 Phase 2
0.75 Intermediate Similarity NPD6083 Phase 2
0.75 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6084 Phase 2
0.7474 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD7645 Phase 2
0.734 Intermediate Similarity NPD5693 Phase 1
0.734 Intermediate Similarity NPD6050 Approved
0.7333 Intermediate Similarity NPD3665 Phase 1
0.7333 Intermediate Similarity NPD3666 Approved
0.7333 Intermediate Similarity NPD3133 Approved
0.7294 Intermediate Similarity NPD8039 Approved
0.7292 Intermediate Similarity NPD5695 Phase 3
0.7273 Intermediate Similarity NPD4695 Discontinued
0.7245 Intermediate Similarity NPD5696 Approved
0.7234 Intermediate Similarity NPD5692 Phase 3
0.7234 Intermediate Similarity NPD5207 Approved
0.7216 Intermediate Similarity NPD7614 Phase 1
0.7188 Intermediate Similarity NPD6001 Approved
0.7174 Intermediate Similarity NPD3618 Phase 1
0.7158 Intermediate Similarity NPD5694 Approved
0.7158 Intermediate Similarity NPD6411 Approved
0.7143 Intermediate Similarity NPD5777 Approved
0.7128 Intermediate Similarity NPD5328 Approved
0.7111 Intermediate Similarity NPD4221 Approved
0.7111 Intermediate Similarity NPD4223 Phase 3
0.7108 Intermediate Similarity NPD4137 Phase 3
0.7065 Intermediate Similarity NPD5329 Approved
0.7065 Intermediate Similarity NPD1694 Approved
0.7024 Intermediate Similarity NPD4691 Approved
0.7024 Intermediate Similarity NPD4747 Approved
0.7 Intermediate Similarity NPD8028 Phase 2
0.699 Remote Similarity NPD6402 Approved
0.699 Remote Similarity NPD6008 Approved
0.699 Remote Similarity NPD5739 Approved
0.699 Remote Similarity NPD7128 Approved
0.699 Remote Similarity NPD6675 Approved
0.6988 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6979 Remote Similarity NPD6079 Approved
0.6957 Remote Similarity NPD4197 Approved
0.6947 Remote Similarity NPD6101 Approved
0.6947 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4753 Phase 2
0.6947 Remote Similarity NPD6051 Approved
0.69 Remote Similarity NPD7638 Approved
0.6857 Remote Similarity NPD7320 Approved
0.6857 Remote Similarity NPD6881 Approved
0.6857 Remote Similarity NPD6899 Approved
0.6854 Remote Similarity NPD3617 Approved
0.6852 Remote Similarity NPD7094 Approved
0.6852 Remote Similarity NPD6858 Approved
0.6848 Remote Similarity NPD4788 Approved
0.6832 Remote Similarity NPD7640 Approved
0.6832 Remote Similarity NPD7639 Approved
0.6822 Remote Similarity NPD8130 Phase 1
0.6809 Remote Similarity NPD4138 Approved
0.6809 Remote Similarity NPD4623 Approved
0.6809 Remote Similarity NPD5205 Approved
0.6809 Remote Similarity NPD4688 Approved
0.6809 Remote Similarity NPD4689 Approved
0.6809 Remote Similarity NPD5279 Phase 3
0.6809 Remote Similarity NPD4519 Discontinued
0.6809 Remote Similarity NPD4690 Approved
0.6809 Remote Similarity NPD4693 Phase 3
0.6804 Remote Similarity NPD5284 Approved
0.6804 Remote Similarity NPD5281 Approved
0.6796 Remote Similarity NPD6052 Approved
0.6792 Remote Similarity NPD6373 Approved
0.6792 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6372 Approved
0.6782 Remote Similarity NPD5733 Approved
0.6782 Remote Similarity NPD4058 Approved
0.6768 Remote Similarity NPD5654 Approved
0.6762 Remote Similarity NPD6412 Phase 2
0.6762 Remote Similarity NPD5701 Approved
0.6762 Remote Similarity NPD5697 Approved
0.6759 Remote Similarity NPD8297 Approved
0.6754 Remote Similarity NPD8328 Phase 3
0.6735 Remote Similarity NPD4202 Approved
0.6729 Remote Similarity NPD7102 Approved
0.6729 Remote Similarity NPD7290 Approved
0.6729 Remote Similarity NPD6883 Approved
0.6705 Remote Similarity NPD7339 Approved
0.6705 Remote Similarity NPD6942 Approved
0.67 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6698 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6649 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD6650 Approved
0.6667 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6617 Approved
0.6636 Remote Similarity NPD6014 Approved
0.6636 Remote Similarity NPD6012 Approved
0.6636 Remote Similarity NPD6013 Approved
0.6634 Remote Similarity NPD5959 Approved
0.6632 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5280 Approved
0.6632 Remote Similarity NPD5690 Phase 2
0.6632 Remote Similarity NPD4694 Approved
0.6629 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6882 Approved
0.6604 Remote Similarity NPD6614 Approved
0.66 Remote Similarity NPD5210 Approved
0.66 Remote Similarity NPD4629 Approved
0.6591 Remote Similarity NPD4687 Approved
0.6566 Remote Similarity NPD5778 Approved
0.6566 Remote Similarity NPD5779 Approved
0.6552 Remote Similarity NPD5276 Approved
0.6548 Remote Similarity NPD4224 Phase 2
0.6535 Remote Similarity NPD5222 Approved
0.6535 Remote Similarity NPD5221 Approved
0.6535 Remote Similarity NPD4697 Phase 3
0.6535 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4755 Approved
0.6471 Remote Similarity NPD5173 Approved
0.6452 Remote Similarity NPD4692 Approved
0.6452 Remote Similarity NPD4139 Approved
0.6429 Remote Similarity NPD6868 Approved
0.6413 Remote Similarity NPD4195 Approved
0.6404 Remote Similarity NPD4784 Approved
0.6404 Remote Similarity NPD4785 Approved
0.6404 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6686 Approved
0.6364 Remote Similarity NPD4243 Approved
0.6364 Remote Similarity NPD6081 Approved
0.6346 Remote Similarity NPD5286 Approved
0.6346 Remote Similarity NPD5285 Approved
0.6346 Remote Similarity NPD4700 Approved
0.6346 Remote Similarity NPD4696 Approved
0.6344 Remote Similarity NPD7525 Registered
0.6333 Remote Similarity NPD3702 Approved
0.6316 Remote Similarity NPD6335 Approved
0.6304 Remote Similarity NPD5784 Clinical (unspecified phase)
0.63 Remote Similarity NPD7637 Suspended
0.6289 Remote Similarity NPD6422 Discontinued
0.6286 Remote Similarity NPD5223 Approved
0.6283 Remote Similarity NPD6274 Approved
0.6277 Remote Similarity NPD5369 Approved
0.6264 Remote Similarity NPD6117 Approved
0.6261 Remote Similarity NPD7100 Approved
0.6261 Remote Similarity NPD7101 Approved
0.625 Remote Similarity NPD4632 Approved
0.625 Remote Similarity NPD4245 Approved
0.625 Remote Similarity NPD7736 Approved
0.625 Remote Similarity NPD4225 Approved
0.625 Remote Similarity NPD4244 Approved
0.625 Remote Similarity NPD8133 Approved
0.625 Remote Similarity NPD4789 Approved
0.6228 Remote Similarity NPD6317 Approved
0.6226 Remote Similarity NPD7632 Discontinued
0.6226 Remote Similarity NPD5225 Approved
0.6226 Remote Similarity NPD5224 Approved
0.6226 Remote Similarity NPD5226 Approved
0.6226 Remote Similarity NPD5211 Phase 2
0.6226 Remote Similarity NPD4633 Approved
0.6222 Remote Similarity NPD6924 Approved
0.6222 Remote Similarity NPD6926 Approved
0.6211 Remote Similarity NPD6435 Approved
0.62 Remote Similarity NPD4096 Approved
0.6196 Remote Similarity NPD6116 Phase 1
0.619 Remote Similarity NPD6404 Discontinued
0.618 Remote Similarity NPD4808 Clinical (unspecified phase)
0.618 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5707 Approved
0.6174 Remote Similarity NPD6313 Approved
0.6174 Remote Similarity NPD6314 Approved
0.617 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6168 Remote Similarity NPD5175 Approved

Structure

External Identifiers

PubChem CID   60143457
ChEMBL   CHEMBL2023106
ZINC  

Physicochemical Properties

Molecular Weight:  482.38
ALogP:  2.9973
MLogP:  4.65
XLogP:  9.294
# Rotatable Bonds:  11
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  35

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs