Natural Product: NPC257485

Natural Product ID:  NPC257485
Common Name:   28-Deacetylbelamcandal
IUPAC Name:   (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
Synonyms:   28-Deacetylbelamcandal
Molecular Formula:   C30H46O5
Standard InCHIKey:  XVFORSWJIMCHND-HWEIDYSJSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1
Canonical SMILES:  OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@]21CC[C@H]([C@@H]2O)/C(=CC=CC(=C)CCC=C(C)C)/CO)(C)O
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
NPO7528 Iris domestica Species Iridaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 = 300 nM 10075762
NPT116 Cell Line HL-60 Homo sapiens Activity = 500 nM 10075762
NPT2 Others Unspecified IC50 = 200 nM 10075762
NPT116 Cell Line HL-60 Homo sapiens ED100 = 3000 nM 10075762
NPT32 Organism Mus musculus Mus musculus Activity = 64.3 % 10075762

  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 NPC257485 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
0.9518 High Similarity NPC280203
0.8387 Intermediate Similarity NPC13924
0.828 Intermediate Similarity NPC474690
0.8211 Intermediate Similarity NPC474938
0.8211 Intermediate Similarity NPC99726
0.8211 Intermediate Similarity NPC474785
0.8193 Intermediate Similarity NPC78527
0.8191 Intermediate Similarity NPC180950
0.8085 Intermediate Similarity NPC299100
0.8022 Intermediate Similarity NPC475772
0.7979 Intermediate Similarity NPC214697
0.7978 Intermediate Similarity NPC470384
0.7931 Intermediate Similarity NPC470429
0.7895 Intermediate Similarity NPC119562
0.7895 Intermediate Similarity NPC279410
0.7895 Intermediate Similarity NPC292793
0.7889 Intermediate Similarity NPC238485
0.7889 Intermediate Similarity NPC231310
0.7889 Intermediate Similarity NPC205845
0.7872 Intermediate Similarity NPC212948
0.7849 Intermediate Similarity NPC472983
0.7835 Intermediate Similarity NPC141401
0.7816 Intermediate Similarity NPC476949
0.7802 Intermediate Similarity NPC109528
0.78 Intermediate Similarity NPC475050
0.7789 Intermediate Similarity NPC152778
0.7789 Intermediate Similarity NPC472942
0.7789 Intermediate Similarity NPC162615
0.7789 Intermediate Similarity NPC205034
0.7789 Intermediate Similarity NPC310013
0.7778 Intermediate Similarity NPC115899
0.7778 Intermediate Similarity NPC79945
0.7778 Intermediate Similarity NPC282524
0.7753 Intermediate Similarity NPC159148
0.7753 Intermediate Similarity NPC320525
0.7742 Intermediate Similarity NPC292491
0.7742 Intermediate Similarity NPC310752
0.7732 Intermediate Similarity NPC16967
0.7732 Intermediate Similarity NPC301534
0.7732 Intermediate Similarity NPC250757
0.7732 Intermediate Similarity NPC249954
0.7723 Intermediate Similarity NPC272632
0.7717 Intermediate Similarity NPC6391
0.7717 Intermediate Similarity NPC261266
0.7708 Intermediate Similarity NPC476186
0.7708 Intermediate Similarity NPC8993
0.7708 Intermediate Similarity NPC191521
0.7701 Intermediate Similarity NPC85105
0.7701 Intermediate Similarity NPC149550
0.7701 Intermediate Similarity NPC470428
0.7692 Intermediate Similarity NPC302360
0.7684 Intermediate Similarity NPC41554
0.7684 Intermediate Similarity NPC475806
0.7684 Intermediate Similarity NPC97404
0.7677 Intermediate Similarity NPC266955
0.7677 Intermediate Similarity NPC154072
0.7674 Intermediate Similarity NPC328104
0.7674 Intermediate Similarity NPC319090
0.767 Intermediate Similarity NPC275060
0.7667 Intermediate Similarity NPC49964
0.7667 Intermediate Similarity NPC2524
0.7667 Intermediate Similarity NPC87489
0.7667 Intermediate Similarity NPC296701
0.7667 Intermediate Similarity NPC202389
0.7667 Intermediate Similarity NPC101462
0.7667 Intermediate Similarity NPC218616
0.766 Intermediate Similarity NPC472240
0.766 Intermediate Similarity NPC262858
0.766 Intermediate Similarity NPC146554
0.766 Intermediate Similarity NPC314727
0.7653 Intermediate Similarity NPC126815
0.7647 Intermediate Similarity NPC257353
0.764 Intermediate Similarity NPC324772
0.764 Intermediate Similarity NPC281880
0.7634 Intermediate Similarity NPC89747
0.7634 Intermediate Similarity NPC149224
0.7634 Intermediate Similarity NPC141292
0.7629 Intermediate Similarity NPC472932
0.7629 Intermediate Similarity NPC259286
0.7624 Intermediate Similarity NPC247957
0.7624 Intermediate Similarity NPC311612
0.7624 Intermediate Similarity NPC183570
0.7624 Intermediate Similarity NPC249187
0.7609 Intermediate Similarity NPC318390
0.7604 Intermediate Similarity NPC250575
0.7604 Intermediate Similarity NPC476304
0.7604 Intermediate Similarity NPC472930
0.7596 Intermediate Similarity NPC75389
0.7586 Intermediate Similarity NPC1973
0.7586 Intermediate Similarity NPC167873
0.7586 Intermediate Similarity NPC265588
0.7582 Intermediate Similarity NPC57370
0.7582 Intermediate Similarity NPC320548
0.7579 Intermediate Similarity NPC329596
0.7579 Intermediate Similarity NPC204188
0.7579 Intermediate Similarity NPC11216
0.7579 Intermediate Similarity NPC3345
0.7579 Intermediate Similarity NPC80561
0.7579 Intermediate Similarity NPC78973
0.7579 Intermediate Similarity NPC19771
0.7579 Intermediate Similarity NPC310479
0.7579 Intermediate Similarity NPC48010
0.7579 Intermediate Similarity NPC182136
0.7579 Intermediate Similarity NPC69622
0.7579 Intermediate Similarity NPC291484
0.7576 Intermediate Similarity NPC103051
0.7576 Intermediate Similarity NPC235464
0.7576 Intermediate Similarity NPC48647
0.7576 Intermediate Similarity NPC166745
0.7576 Intermediate Similarity NPC186810
0.7573 Intermediate Similarity NPC473284
0.7558 Intermediate Similarity NPC329090
0.7558 Intermediate Similarity NPC27395
0.7556 Intermediate Similarity NPC264245
0.7553 Intermediate Similarity NPC104560
0.7553 Intermediate Similarity NPC67872
0.7553 Intermediate Similarity NPC229612
0.7553 Intermediate Similarity NPC7280
0.7551 Intermediate Similarity NPC190713
0.7551 Intermediate Similarity NPC473153
0.7551 Intermediate Similarity NPC114743
0.7551 Intermediate Similarity NPC78473
0.7551 Intermediate Similarity NPC195366
0.7529 Intermediate Similarity NPC471272
0.7527 Intermediate Similarity NPC476043
0.7527 Intermediate Similarity NPC293287
0.7527 Intermediate Similarity NPC152808
0.7527 Intermediate Similarity NPC299068
0.7527 Intermediate Similarity NPC139724
0.7527 Intermediate Similarity NPC175145
0.7527 Intermediate Similarity NPC475069
0.7526 Intermediate Similarity NPC469406
0.7525 Intermediate Similarity NPC114540
0.7525 Intermediate Similarity NPC473424
0.7525 Intermediate Similarity NPC87351
0.7525 Intermediate Similarity NPC155332
0.7525 Intermediate Similarity NPC32577
0.7524 Intermediate Similarity NPC238850
0.75 Intermediate Similarity NPC473998
0.75 Intermediate Similarity NPC227865
0.75 Intermediate Similarity NPC185568
0.75 Intermediate Similarity NPC472978
0.75 Intermediate Similarity NPC33913
0.75 Intermediate Similarity NPC110923
0.75 Intermediate Similarity NPC91594
0.75 Intermediate Similarity NPC74296
0.7476 Intermediate Similarity NPC295843
0.7475 Intermediate Similarity NPC161147
0.7475 Intermediate Similarity NPC291634
0.7475 Intermediate Similarity NPC120446
0.7474 Intermediate Similarity NPC472971
0.7474 Intermediate Similarity NPC1015
0.7474 Intermediate Similarity NPC2983
0.7474 Intermediate Similarity NPC473999
0.7474 Intermediate Similarity NPC309603
0.7474 Intermediate Similarity NPC472970
0.7474 Intermediate Similarity NPC31985
0.7474 Intermediate Similarity NPC470361
0.7473 Intermediate Similarity NPC201852
0.7453 Intermediate Similarity NPC284162
0.7453 Intermediate Similarity NPC255401
0.7451 Intermediate Similarity NPC297617
0.7451 Intermediate Similarity NPC171014
0.7451 Intermediate Similarity NPC280566
0.7451 Intermediate Similarity NPC72151
0.7451 Intermediate Similarity NPC85742
0.7451 Intermediate Similarity NPC111323
0.7449 Intermediate Similarity NPC276110
0.7449 Intermediate Similarity NPC88310
0.7449 Intermediate Similarity NPC271195
0.7447 Intermediate Similarity NPC287079
0.7447 Intermediate Similarity NPC470620
0.7444 Intermediate Similarity NPC241290
0.7444 Intermediate Similarity NPC164840
0.7444 Intermediate Similarity NPC96362
0.7444 Intermediate Similarity NPC236237
0.7444 Intermediate Similarity NPC471656
0.7444 Intermediate Similarity NPC234193
0.7444 Intermediate Similarity NPC322313
0.7444 Intermediate Similarity NPC102253
0.7444 Intermediate Similarity NPC209944
0.7442 Intermediate Similarity NPC68443
0.7431 Intermediate Similarity NPC474518
0.7429 Intermediate Similarity NPC214644
0.7426 Intermediate Similarity NPC163372
0.7426 Intermediate Similarity NPC302537
0.7423 Intermediate Similarity NPC38232
0.7423 Intermediate Similarity NPC474736
0.7423 Intermediate Similarity NPC53555
0.7423 Intermediate Similarity NPC69454
0.7419 Intermediate Similarity NPC470360
0.7419 Intermediate Similarity NPC274448
0.7419 Intermediate Similarity NPC179006
0.7419 Intermediate Similarity NPC471267
0.7419 Intermediate Similarity NPC474853
0.7419 Intermediate Similarity NPC266511
0.7404 Intermediate Similarity NPC330011
0.7404 Intermediate Similarity NPC220229
0.7404 Intermediate Similarity NPC185
0.7404 Intermediate Similarity NPC329048

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC257485 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
0.7692 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD6931 Approved
0.764 Intermediate Similarity NPD6930 Phase 2
0.764 Intermediate Similarity NPD7514 Phase 3
0.7582 Intermediate Similarity NPD6695 Phase 3
0.7558 Intermediate Similarity NPD6924 Approved
0.7558 Intermediate Similarity NPD6926 Approved
0.7528 Intermediate Similarity NPD6929 Approved
0.7525 Intermediate Similarity NPD5211 Phase 2
0.7444 Intermediate Similarity NPD7332 Phase 2
0.7444 Intermediate Similarity NPD7525 Registered
0.7416 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD7145 Approved
0.7386 Intermediate Similarity NPD6933 Approved
0.7379 Intermediate Similarity NPD5141 Approved
0.7363 Intermediate Similarity NPD6902 Approved
0.7327 Intermediate Similarity NPD5285 Approved
0.7327 Intermediate Similarity NPD5286 Approved
0.7327 Intermediate Similarity NPD4696 Approved
0.732 Intermediate Similarity NPD7637 Suspended
0.7303 Intermediate Similarity NPD6932 Approved
0.7303 Intermediate Similarity NPD5776 Phase 2
0.7303 Intermediate Similarity NPD6925 Approved
0.73 Intermediate Similarity NPD4755 Approved
0.7273 Intermediate Similarity NPD8264 Approved
0.7263 Intermediate Similarity NPD7524 Approved
0.7263 Intermediate Similarity NPD7750 Discontinued
0.7253 Intermediate Similarity NPD4820 Approved
0.7253 Intermediate Similarity NPD7509 Discontinued
0.7253 Intermediate Similarity NPD4821 Approved
0.7253 Intermediate Similarity NPD4822 Approved
0.7253 Intermediate Similarity NPD4819 Approved
0.7245 Intermediate Similarity NPD4202 Approved
0.7234 Intermediate Similarity NPD6893 Approved
0.7209 Intermediate Similarity NPD7144 Approved
0.7209 Intermediate Similarity NPD7143 Approved
0.7184 Intermediate Similarity NPD5226 Approved
0.7184 Intermediate Similarity NPD4633 Approved
0.7184 Intermediate Similarity NPD5225 Approved
0.7184 Intermediate Similarity NPD5224 Approved
0.7158 Intermediate Similarity NPD5279 Phase 3
0.7157 Intermediate Similarity NPD4700 Approved
0.7143 Intermediate Similarity NPD6079 Approved
0.7126 Intermediate Similarity NPD7150 Approved
0.7126 Intermediate Similarity NPD7151 Approved
0.7126 Intermediate Similarity NPD7152 Approved
0.7115 Intermediate Similarity NPD5175 Approved
0.7115 Intermediate Similarity NPD5174 Approved
0.7113 Intermediate Similarity NPD5328 Approved
0.7113 Intermediate Similarity NPD4753 Phase 2
0.7093 Intermediate Similarity NPD6922 Approved
0.7093 Intermediate Similarity NPD6923 Approved
0.7087 Intermediate Similarity NPD5223 Approved
0.7059 Intermediate Similarity NPD4225 Approved
0.7033 Intermediate Similarity NPD4268 Approved
0.7033 Intermediate Similarity NPD4271 Approved
0.703 Intermediate Similarity NPD4697 Phase 3
0.7009 Intermediate Similarity NPD6881 Approved
0.7009 Intermediate Similarity NPD6899 Approved
0.699 Remote Similarity NPD7639 Approved
0.699 Remote Similarity NPD7640 Approved
0.6989 Remote Similarity NPD6898 Phase 1
0.6981 Remote Similarity NPD5739 Approved
0.6981 Remote Similarity NPD7128 Approved
0.6981 Remote Similarity NPD6675 Approved
0.6981 Remote Similarity NPD6402 Approved
0.6979 Remote Similarity NPD3618 Phase 1
0.697 Remote Similarity NPD7087 Discontinued
0.697 Remote Similarity NPD5281 Approved
0.697 Remote Similarity NPD5284 Approved
0.6957 Remote Similarity NPD4195 Approved
0.6957 Remote Similarity NPD6683 Phase 2
0.6947 Remote Similarity NPD4786 Approved
0.6947 Remote Similarity NPD3133 Approved
0.6947 Remote Similarity NPD3665 Phase 1
0.6947 Remote Similarity NPD3666 Approved
0.6931 Remote Similarity NPD4629 Approved
0.6931 Remote Similarity NPD5210 Approved
0.6916 Remote Similarity NPD5697 Approved
0.6907 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6893 Remote Similarity NPD7638 Approved
0.6889 Remote Similarity NPD7339 Approved
0.6889 Remote Similarity NPD6942 Approved
0.6882 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6881 Remote Similarity NPD7102 Approved
0.6881 Remote Similarity NPD7290 Approved
0.6881 Remote Similarity NPD6883 Approved
0.6875 Remote Similarity NPD1696 Phase 3
0.6863 Remote Similarity NPD5221 Approved
0.6863 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6863 Remote Similarity NPD5222 Approved
0.6852 Remote Similarity NPD4730 Approved
0.6852 Remote Similarity NPD7320 Approved
0.6852 Remote Similarity NPD4729 Approved
0.6848 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5331 Approved
0.6842 Remote Similarity NPD5362 Discontinued
0.6842 Remote Similarity NPD5332 Approved
0.6827 Remote Similarity NPD6648 Approved
0.6822 Remote Similarity NPD4768 Approved
0.6822 Remote Similarity NPD4767 Approved
0.6818 Remote Similarity NPD6650 Approved
0.6818 Remote Similarity NPD6869 Approved
0.6818 Remote Similarity NPD8130 Phase 1
0.6818 Remote Similarity NPD6649 Approved
0.6818 Remote Similarity NPD6847 Approved
0.6818 Remote Similarity NPD6617 Approved
0.6814 Remote Similarity NPD7115 Discovery
0.6813 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6809 Remote Similarity NPD4790 Discontinued
0.6804 Remote Similarity NPD4694 Approved
0.6804 Remote Similarity NPD5280 Approved
0.6796 Remote Similarity NPD6084 Phase 2
0.6796 Remote Similarity NPD6083 Phase 2
0.6796 Remote Similarity NPD5173 Approved
0.6792 Remote Similarity NPD4754 Approved
0.6789 Remote Similarity NPD6012 Approved
0.6789 Remote Similarity NPD6013 Approved
0.6789 Remote Similarity NPD6372 Approved
0.6789 Remote Similarity NPD6014 Approved
0.6789 Remote Similarity NPD6373 Approved
0.6778 Remote Similarity NPD4785 Approved
0.6778 Remote Similarity NPD4784 Approved
0.6762 Remote Similarity NPD5344 Discontinued
0.6759 Remote Similarity NPD5701 Approved
0.6757 Remote Similarity NPD6882 Approved
0.6757 Remote Similarity NPD8297 Approved
0.6737 Remote Similarity NPD3667 Approved
0.6737 Remote Similarity NPD4221 Approved
0.6737 Remote Similarity NPD4223 Phase 3
0.6733 Remote Similarity NPD5778 Approved
0.6733 Remote Similarity NPD5779 Approved
0.6727 Remote Similarity NPD5249 Phase 3
0.6727 Remote Similarity NPD5251 Approved
0.6727 Remote Similarity NPD5247 Approved
0.6727 Remote Similarity NPD5250 Approved
0.6727 Remote Similarity NPD5248 Approved
0.6727 Remote Similarity NPD4634 Approved
0.6724 Remote Similarity NPD7503 Approved
0.6702 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6701 Remote Similarity NPD5329 Approved
0.6701 Remote Similarity NPD5363 Approved
0.67 Remote Similarity NPD5785 Approved
0.6697 Remote Similarity NPD6011 Approved
0.6697 Remote Similarity NPD5128 Approved
0.6667 Remote Similarity NPD5215 Approved
0.6667 Remote Similarity NPD5216 Approved
0.6667 Remote Similarity NPD4518 Approved
0.6667 Remote Similarity NPD5217 Approved
0.6634 Remote Similarity NPD7515 Phase 2
0.6634 Remote Similarity NPD6411 Approved
0.6633 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6633 Remote Similarity NPD5690 Phase 2
0.6633 Remote Similarity NPD4623 Approved
0.6633 Remote Similarity NPD4519 Discontinued
0.6602 Remote Similarity NPD5695 Phase 3
0.6598 Remote Similarity NPD4197 Approved
0.6596 Remote Similarity NPD7645 Phase 2
0.6577 Remote Similarity NPD5169 Approved
0.6577 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6577 Remote Similarity NPD5135 Approved
0.6569 Remote Similarity NPD6399 Phase 3
0.6562 Remote Similarity NPD4269 Approved
0.6562 Remote Similarity NPD4270 Approved
0.6556 Remote Similarity NPD4243 Approved
0.6535 Remote Similarity NPD7838 Discovery
0.6535 Remote Similarity NPD4096 Approved
0.6535 Remote Similarity NPD7136 Phase 2
0.6526 Remote Similarity NPD4748 Discontinued
0.6518 Remote Similarity NPD5127 Approved
0.6518 Remote Similarity NPD6401 Clinical (unspecified phase)
0.65 Remote Similarity NPD7507 Approved
0.6495 Remote Similarity NPD4788 Approved
0.6484 Remote Similarity NPD4732 Discontinued
0.6471 Remote Similarity NPD368 Approved
0.6466 Remote Similarity NPD7327 Approved
0.6466 Remote Similarity NPD7328 Approved
0.6465 Remote Similarity NPD4690 Approved
0.6465 Remote Similarity NPD4693 Phase 3
0.6465 Remote Similarity NPD4688 Approved
0.6465 Remote Similarity NPD5205 Approved
0.6465 Remote Similarity NPD4138 Approved
0.6465 Remote Similarity NPD4689 Approved
0.6441 Remote Similarity NPD8033 Approved
0.6436 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6436 Remote Similarity NPD6101 Approved
0.6436 Remote Similarity NPD6051 Approved
0.6429 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5696 Approved
0.641 Remote Similarity NPD7516 Approved
0.641 Remote Similarity NPD7100 Approved
0.641 Remote Similarity NPD7101 Approved
0.6404 Remote Similarity NPD4632 Approved
0.64 Remote Similarity NPD4250 Approved
0.64 Remote Similarity NPD4251 Approved
0.6389 Remote Similarity NPD7632 Discontinued
0.6364 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6356 Remote Similarity NPD8377 Approved
0.6356 Remote Similarity NPD6054 Approved

Structure

External Identifiers

PubChem CID   10791126
ChEMBL   CHEMBL510803
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  1.7353
MLogP:  4.21
XLogP:  3.165
# Rotatable Bonds:  19
Polar Surface Area:  97.99
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  2
# 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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