Natural Product: NPC49737

Natural Product ID:  NPC49737
Common Name:   Crocusatin K
IUPAC Name:   (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
Synonyms:   Crocusatin K
Molecular Formula:   C10H16O3
Standard InCHIKey:  YDOIHIWSLMXTHV-BDAKNGLRSA-N
Standard InCHI:  InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1
Canonical SMILES:  O=CC1=C(C)C[C@H]([C@@H](C1(C)C)O)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
NPO9445 Crocus sativus Species Iridaceae Eukaryota TCM_Taiwan*
NPO15308 Stigma croci NA NA NA TCMID*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 260000 nM 15043425
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 66.7 % 15043425
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 27.1 % 15043425
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 0.4 % 15043425

  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 NPC49737 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 NPC261316
0.8333 Intermediate Similarity NPC173321
0.7711 Intermediate Similarity NPC232156
0.7683 Intermediate Similarity NPC470812
0.7662 Intermediate Similarity NPC114236
0.7595 Intermediate Similarity NPC178852
0.7561 Intermediate Similarity NPC66764
0.7561 Intermediate Similarity NPC251475
0.7561 Intermediate Similarity NPC110150
0.7561 Intermediate Similarity NPC169941
0.7532 Intermediate Similarity NPC470299
0.75 Intermediate Similarity NPC183736
0.747 Intermediate Similarity NPC40687
0.7463 Intermediate Similarity NPC250539
0.7436 Intermediate Similarity NPC472256
0.7432 Intermediate Similarity NPC96962
0.7349 Intermediate Similarity NPC64600
0.7342 Intermediate Similarity NPC242722
0.7333 Intermediate Similarity NPC477452
0.7326 Intermediate Similarity NPC474925
0.7326 Intermediate Similarity NPC158778
0.7326 Intermediate Similarity NPC473229
0.7317 Intermediate Similarity NPC119229
0.7303 Intermediate Similarity NPC196227
0.7284 Intermediate Similarity NPC136033
0.7284 Intermediate Similarity NPC281138
0.7273 Intermediate Similarity NPC116726
0.7273 Intermediate Similarity NPC99380
0.725 Intermediate Similarity NPC197659
0.7237 Intermediate Similarity NPC10758
0.7237 Intermediate Similarity NPC250928
0.7209 Intermediate Similarity NPC472324
0.7195 Intermediate Similarity NPC471514
0.7195 Intermediate Similarity NPC74086
0.7195 Intermediate Similarity NPC172013
0.7176 Intermediate Similarity NPC36350
0.7164 Intermediate Similarity NPC22182
0.7162 Intermediate Similarity NPC287339
0.716 Intermediate Similarity NPC475994
0.7159 Intermediate Similarity NPC183283
0.7143 Intermediate Similarity NPC105173
0.7126 Intermediate Similarity NPC206060
0.7125 Intermediate Similarity NPC470525
0.7111 Intermediate Similarity NPC472976
0.7111 Intermediate Similarity NPC472977
0.7108 Intermediate Similarity NPC470298
0.7108 Intermediate Similarity NPC136150
0.7105 Intermediate Similarity NPC45264
0.7089 Intermediate Similarity NPC199316
0.7089 Intermediate Similarity NPC102313
0.7079 Intermediate Similarity NPC475441
0.7073 Intermediate Similarity NPC261125
0.7073 Intermediate Similarity NPC19900
0.7073 Intermediate Similarity NPC181195
0.7073 Intermediate Similarity NPC308038
0.7073 Intermediate Similarity NPC246458
0.7051 Intermediate Similarity NPC84790
0.7045 Intermediate Similarity NPC77263
0.7045 Intermediate Similarity NPC473100
0.7045 Intermediate Similarity NPC250592
0.7037 Intermediate Similarity NPC325946
0.7033 Intermediate Similarity NPC473170
0.7033 Intermediate Similarity NPC200702
0.7024 Intermediate Similarity NPC212083
0.7024 Intermediate Similarity NPC93590
0.7024 Intermediate Similarity NPC470813
0.7011 Intermediate Similarity NPC477926
0.7 Intermediate Similarity NPC474011
0.6988 Remote Similarity NPC470945
0.6988 Remote Similarity NPC470946
0.6988 Remote Similarity NPC470947
0.6977 Remote Similarity NPC197823
0.6977 Remote Similarity NPC79573
0.6977 Remote Similarity NPC15807
0.6974 Remote Similarity NPC269985
0.6966 Remote Similarity NPC472325
0.6966 Remote Similarity NPC473099
0.6966 Remote Similarity NPC131864
0.6966 Remote Similarity NPC134321
0.6966 Remote Similarity NPC128672
0.6966 Remote Similarity NPC469464
0.6962 Remote Similarity NPC29542
0.6962 Remote Similarity NPC323437
0.6962 Remote Similarity NPC201562
0.6957 Remote Similarity NPC469545
0.6957 Remote Similarity NPC61369
0.6957 Remote Similarity NPC192428
0.6957 Remote Similarity NPC5532
0.6951 Remote Similarity NPC80088
0.6951 Remote Similarity NPC62336
0.6951 Remote Similarity NPC253561
0.6941 Remote Similarity NPC476082
0.6941 Remote Similarity NPC278648
0.6933 Remote Similarity NPC474329
0.6933 Remote Similarity NPC61473
0.6933 Remote Similarity NPC474304
0.6932 Remote Similarity NPC185059
0.6932 Remote Similarity NPC328539
0.6932 Remote Similarity NPC475001
0.6932 Remote Similarity NPC143767
0.6932 Remote Similarity NPC131470
0.6915 Remote Similarity NPC198880
0.6915 Remote Similarity NPC316964
0.6914 Remote Similarity NPC469646
0.6914 Remote Similarity NPC263582
0.6905 Remote Similarity NPC473420
0.6897 Remote Similarity NPC94666
0.6897 Remote Similarity NPC179591
0.6892 Remote Similarity NPC83200
0.6889 Remote Similarity NPC111883
0.6889 Remote Similarity NPC155304
0.6882 Remote Similarity NPC161147
0.6882 Remote Similarity NPC20078
0.6882 Remote Similarity NPC473574
0.6875 Remote Similarity NPC215050
0.6867 Remote Similarity NPC470429
0.6867 Remote Similarity NPC229204
0.6867 Remote Similarity NPC152061
0.686 Remote Similarity NPC7927
0.686 Remote Similarity NPC230527
0.686 Remote Similarity NPC472326
0.6854 Remote Similarity NPC472983
0.6854 Remote Similarity NPC119416
0.6854 Remote Similarity NPC275740
0.6854 Remote Similarity NPC86319
0.6854 Remote Similarity NPC472973
0.6835 Remote Similarity NPC144627
0.6829 Remote Similarity NPC276769
0.6829 Remote Similarity NPC470428
0.6829 Remote Similarity NPC203403
0.6824 Remote Similarity NPC73882
0.6824 Remote Similarity NPC38796
0.6824 Remote Similarity NPC279186
0.6824 Remote Similarity NPC158411
0.6818 Remote Similarity NPC298904
0.6818 Remote Similarity NPC109900
0.6813 Remote Similarity NPC109305
0.6813 Remote Similarity NPC477435
0.6813 Remote Similarity NPC477436
0.6786 Remote Similarity NPC2482
0.6782 Remote Similarity NPC187529
0.6782 Remote Similarity NPC202868
0.6782 Remote Similarity NPC470574
0.6778 Remote Similarity NPC191684
0.6774 Remote Similarity NPC471463
0.6774 Remote Similarity NPC95565
0.6774 Remote Similarity NPC117133
0.6757 Remote Similarity NPC260573
0.6753 Remote Similarity NPC106613
0.675 Remote Similarity NPC186042
0.675 Remote Similarity NPC247586
0.6747 Remote Similarity NPC321180
0.6747 Remote Similarity NPC476949
0.6744 Remote Similarity NPC470948
0.6744 Remote Similarity NPC52609
0.6744 Remote Similarity NPC1761
0.6744 Remote Similarity NPC62214
0.6744 Remote Similarity NPC470165
0.6742 Remote Similarity NPC230387
0.6742 Remote Similarity NPC471722
0.6742 Remote Similarity NPC277771
0.6742 Remote Similarity NPC474677
0.6742 Remote Similarity NPC472802
0.6739 Remote Similarity NPC473162
0.6739 Remote Similarity NPC470957
0.6739 Remote Similarity NPC470958
0.6739 Remote Similarity NPC478089
0.6739 Remote Similarity NPC166906
0.6709 Remote Similarity NPC280256
0.6707 Remote Similarity NPC250621
0.6707 Remote Similarity NPC239758
0.6706 Remote Similarity NPC121984
0.6706 Remote Similarity NPC14151
0.6705 Remote Similarity NPC158393
0.6705 Remote Similarity NPC118648
0.6705 Remote Similarity NPC250981
0.6705 Remote Similarity NPC474732
0.6705 Remote Similarity NPC6979
0.6705 Remote Similarity NPC145879
0.6705 Remote Similarity NPC474733
0.6705 Remote Similarity NPC31564
0.6705 Remote Similarity NPC222613
0.6705 Remote Similarity NPC235341
0.6705 Remote Similarity NPC472974
0.6705 Remote Similarity NPC94755
0.6705 Remote Similarity NPC72133
0.6705 Remote Similarity NPC95594
0.6705 Remote Similarity NPC472986
0.6705 Remote Similarity NPC477579
0.6705 Remote Similarity NPC472985
0.6705 Remote Similarity NPC474778
0.6705 Remote Similarity NPC475022
0.6703 Remote Similarity NPC185936
0.6703 Remote Similarity NPC168027
0.6703 Remote Similarity NPC248913
0.6703 Remote Similarity NPC63748
0.6703 Remote Similarity NPC146852
0.6703 Remote Similarity NPC472975
0.6703 Remote Similarity NPC19114
0.6703 Remote Similarity NPC172101

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC49737 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
0.7195 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.6957 Remote Similarity NPD4697 Phase 3
0.6933 Remote Similarity NPD7341 Phase 2
0.6897 Remote Similarity NPD3618 Phase 1
0.6854 Remote Similarity NPD5328 Approved
0.6842 Remote Similarity NPD7331 Phase 2
0.6703 Remote Similarity NPD6079 Approved
0.6628 Remote Similarity NPD3667 Approved
0.6591 Remote Similarity NPD1696 Phase 3
0.6477 Remote Similarity NPD3133 Approved
0.6477 Remote Similarity NPD4786 Approved
0.6477 Remote Similarity NPD3665 Phase 1
0.6477 Remote Similarity NPD3666 Approved
0.6421 Remote Similarity NPD5222 Approved
0.6421 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6421 Remote Similarity NPD5221 Approved
0.641 Remote Similarity NPD3704 Approved
0.6389 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6354 Remote Similarity NPD5173 Approved
0.6354 Remote Similarity NPD4755 Approved
0.6344 Remote Similarity NPD6411 Approved
0.6344 Remote Similarity NPD7515 Phase 2
0.6333 Remote Similarity NPD5279 Phase 3
0.6277 Remote Similarity NPD4202 Approved
0.6224 Remote Similarity NPD5285 Approved
0.6224 Remote Similarity NPD5286 Approved
0.6224 Remote Similarity NPD4700 Approved
0.6224 Remote Similarity NPD4696 Approved
0.6207 Remote Similarity NPD4695 Discontinued
0.6163 Remote Similarity NPD3617 Approved
0.6162 Remote Similarity NPD5223 Approved
0.6129 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6101 Approved
0.61 Remote Similarity NPD5225 Approved
0.61 Remote Similarity NPD5226 Approved
0.61 Remote Similarity NPD5224 Approved
0.61 Remote Similarity NPD4633 Approved
0.61 Remote Similarity NPD5211 Phase 2
0.6042 Remote Similarity NPD7748 Approved
0.604 Remote Similarity NPD4754 Approved
0.604 Remote Similarity NPD5174 Approved
0.604 Remote Similarity NPD5175 Approved
0.6026 Remote Similarity NPD2664 Clinical (unspecified phase)
0.602 Remote Similarity NPD7902 Approved
0.6 Remote Similarity NPD4634 Approved
0.6 Remote Similarity NPD8264 Approved
0.598 Remote Similarity NPD5141 Approved
0.5979 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5978 Remote Similarity NPD3574 Clinical (unspecified phase)
0.596 Remote Similarity NPD4225 Approved
0.5957 Remote Similarity NPD4753 Phase 2
0.5938 Remote Similarity NPD5779 Approved
0.5938 Remote Similarity NPD6399 Phase 3
0.5938 Remote Similarity NPD5778 Approved
0.5934 Remote Similarity NPD3668 Phase 3
0.5922 Remote Similarity NPD6675 Approved
0.5922 Remote Similarity NPD5739 Approved
0.5922 Remote Similarity NPD4767 Approved
0.5922 Remote Similarity NPD4768 Approved
0.5922 Remote Similarity NPD7128 Approved
0.5922 Remote Similarity NPD6402 Approved
0.5905 Remote Similarity NPD6372 Approved
0.5905 Remote Similarity NPD6373 Approved
0.5895 Remote Similarity NPD6698 Approved
0.5895 Remote Similarity NPD46 Approved
0.5889 Remote Similarity NPD4221 Approved
0.5889 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5889 Remote Similarity NPD4223 Phase 3
0.587 Remote Similarity NPD1694 Approved
0.5865 Remote Similarity NPD5701 Approved
0.5865 Remote Similarity NPD5697 Approved
0.5833 Remote Similarity NPD4632 Approved
0.5824 Remote Similarity NPD6110 Phase 1
0.5816 Remote Similarity NPD5210 Approved
0.5816 Remote Similarity NPD4629 Approved
0.581 Remote Similarity NPD5128 Approved
0.581 Remote Similarity NPD6011 Approved
0.581 Remote Similarity NPD7320 Approved
0.581 Remote Similarity NPD5168 Approved
0.581 Remote Similarity NPD6899 Approved
0.581 Remote Similarity NPD6881 Approved
0.581 Remote Similarity NPD4730 Approved
0.581 Remote Similarity NPD4729 Approved
0.5795 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5794 Remote Similarity NPD6649 Approved
0.5794 Remote Similarity NPD6650 Approved
0.5783 Remote Similarity NPD4137 Phase 3
0.5761 Remote Similarity NPD4197 Approved
0.5761 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5755 Remote Similarity NPD6014 Approved
0.5755 Remote Similarity NPD6012 Approved
0.5755 Remote Similarity NPD6013 Approved
0.5755 Remote Similarity NPD4061 Clinical (unspecified phase)
0.575 Remote Similarity NPD3197 Phase 1
0.5747 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5747 Remote Similarity NPD6933 Approved
0.5745 Remote Similarity NPD3573 Approved
0.5741 Remote Similarity NPD8297 Approved
0.5729 Remote Similarity NPD5785 Approved
0.5714 Remote Similarity NPD4691 Approved
0.5714 Remote Similarity NPD5282 Discontinued
0.5714 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4747 Approved
0.5714 Remote Similarity NPD7900 Approved
0.5714 Remote Similarity NPD287 Approved
0.5701 Remote Similarity NPD5251 Approved
0.5701 Remote Similarity NPD6883 Approved
0.5701 Remote Similarity NPD5135 Approved
0.5701 Remote Similarity NPD5250 Approved
0.5701 Remote Similarity NPD5247 Approved
0.5701 Remote Similarity NPD5248 Approved
0.5701 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5249 Phase 3
0.5701 Remote Similarity NPD7290 Approved
0.5701 Remote Similarity NPD7102 Approved
0.5701 Remote Similarity NPD5169 Approved
0.5699 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5699 Remote Similarity NPD5363 Approved
0.5699 Remote Similarity NPD5329 Approved
0.5684 Remote Similarity NPD4518 Approved
0.5676 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5676 Remote Similarity NPD7115 Discovery
0.567 Remote Similarity NPD7983 Approved
0.5667 Remote Similarity NPD5368 Approved
0.5667 Remote Similarity NPD4748 Discontinued
0.5648 Remote Similarity NPD6869 Approved
0.5648 Remote Similarity NPD6617 Approved
0.5648 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5648 Remote Similarity NPD6847 Approved
0.5648 Remote Similarity NPD8130 Phase 1
0.5648 Remote Similarity NPD5216 Approved
0.5648 Remote Similarity NPD5215 Approved
0.5648 Remote Similarity NPD5127 Approved
0.5648 Remote Similarity NPD5217 Approved
0.5647 Remote Similarity NPD5276 Approved
0.5647 Remote Similarity NPD7151 Approved
0.5647 Remote Similarity NPD7152 Approved
0.5647 Remote Similarity NPD7150 Approved
0.5638 Remote Similarity NPD4519 Discontinued
0.5638 Remote Similarity NPD4693 Phase 3
0.5638 Remote Similarity NPD5205 Approved
0.5638 Remote Similarity NPD4138 Approved
0.5638 Remote Similarity NPD7334 Approved
0.5638 Remote Similarity NPD4623 Approved
0.5638 Remote Similarity NPD7146 Approved
0.5638 Remote Similarity NPD5330 Approved
0.5638 Remote Similarity NPD5690 Phase 2
0.5638 Remote Similarity NPD5280 Approved
0.5638 Remote Similarity NPD6409 Approved
0.5638 Remote Similarity NPD4688 Approved
0.5638 Remote Similarity NPD4689 Approved
0.5638 Remote Similarity NPD4690 Approved
0.5638 Remote Similarity NPD4694 Approved
0.5638 Remote Similarity NPD5786 Approved
0.5638 Remote Similarity NPD7521 Approved
0.5638 Remote Similarity NPD6684 Approved
0.5632 Remote Similarity NPD8039 Approved
0.5632 Remote Similarity NPD7339 Approved
0.5632 Remote Similarity NPD6942 Approved
0.5632 Remote Similarity NPD3703 Phase 2
0.5625 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5619 Remote Similarity NPD6008 Approved
0.5607 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5604 Remote Similarity NPD4692 Approved
0.5604 Remote Similarity NPD5369 Approved
0.5604 Remote Similarity NPD4139 Approved
0.56 Remote Similarity NPD3729 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   641786
ChEMBL   CHEMBL446756
ZINC  

Physicochemical Properties

Molecular Weight:  184.11
ALogP:  0.4814
MLogP:  2.23
XLogP:  -0.122
# Rotatable Bonds:  6
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  13

Download Data

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