Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31623
- Core Entity Id
- 38338
- Source Entity Count
- 1
- Preferred Name
- Rapanone
- Name En
- Pubchem Id
- 100659
- Smiles Canonical
- CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Molecular Formula
- C19H30O4
- Molecular Weight
- 322.4450
- Inchikey
- AMKNOBHCKRZHIO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Cas Id
- 573-40-0
- Ob Score
- 34.1530
- Mol Logp
- 5.0933
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3870
- Polar Surface Area
- 74.5900
- Molecular Volume
- 286.4000
- Alogp
- 5.5330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rapanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rapanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rapanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rapanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rapanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-tridecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-dihydroxy-3-tridecyl-1,4-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-dihydroxy-3-tridecyl-p-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
573-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
573-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
573-40-0
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001259
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-104286
Role
alias
Source
TCMBank
Preferred
No
Name
C10399
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8779
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8779
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_002021
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 340285
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-340285
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC340285
Role
alias
Source
TCMBank
Preferred
No
Name
ROPANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROPANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
SH52PPU72X
Role
alias
Source
HERB_v2
Preferred
No
Name
SH52PPU72X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SH52PPU72X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SH52PPU72X
Role
alias
Source
itcmdb_public
Preferred
No
Name
rapanone
Role
alias
Source
TCMBank
Preferred
No
Name
蜡烛果;大尾摇;硃砂根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHU GUO;DA WEI YAO;Myrsine sp;Ardisia spp;ZHU SHA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Aegiceras;Indian Heliotrope;Coral Ardisia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-tridecyl-2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione2,5-dihydroxy-3-tridecyl-1,4-benzoquinone2,5-dihydroxy-3-tridecyl-p-benzoquinone573-40-0ACon1_001259AIDS-104286C10399CHEBI:8779MEGxp0_002021NSC 340285NSC-340285NSC340285ROPANONESH52PPU72XUNII-SH52PPU72X蜡烛果;大尾摇;硃砂根LA ZHU GUO;DA WEI YAO;Myrsine sp;Ardisia spp;ZHU SHA GENCorniculate Aegiceras;Indian Heliotrope;Coral Ardisia
Cross References
Trusted external identifiers retained for this final record.
Cas
573-40-0
Herb
HBIN041941
Npass
NPC53109
Tcmid
18531
Tcmsp
MOL010973
Sym Map
SMIT11932
Tcm Id
137023769
Pub Chem
100659
Tcmbank
TCMBANKIN023844TCMBANKIN051646
Etcm Ingredient
Rapanone
Itcmdb Generated
ITX-INGREDIENT-8A875CEB2BF6ITX-INGREDIENT-5DE7EA0AE431
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.90533
Jx
2.03635
Jy
2.09366
Bic
0.61102
Cic
1.61822
Phi
9.72322
Sic
0.64226
Log D
4.127
Sc 0
23
Sc 1
23
Sc 2
28
Type
Other ingredients
Alog P
5.533
Chi 0
17.0791
Chi 1
11.0746
Chi 2
8.89656
In Ch I
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
Mol Wt
322.445
Pmi X
77.9939
Cas Id
573-40-0
Energy
3.45
Sc 3 C
5
Sc 3 P
33
Smiles
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Zagreb
102
Chi 3 C
0.99238
Chi 3 P
7.0304
Chi V 0
14.2736
Chi V 1
8.99347
Chi V 2
6.33564
Kappa 1
21.0435
Kappa 2
12.375
Kappa 3
8.0808
Mol Log P
5.093300000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.034
Chi 3 Ch
0
Dipole X
1.90075
Dipole Y
-18.6965
Dipole Z
0.00025
Iac Mean
1.27664
In Ch Ikey
AMKNOBHCKRZHIO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.15334.153089834.15309
Suppress
0
Tcm Name
蜡烛果;大尾摇;硃砂根
Chi V 3 C
0.31879
Chi V 3 P
4.32411
Es Sum D O
23.071
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
67.6624
Jurs Rasa
0.70794
Jurs Rncg
0.18229
Jurs Rncs
8.75049
Jurs Rpcg
0.29183
Jurs Rpcs
2.04411
Jurs Rpsa
0.29205
Jurs Sasa
607.27
Jurs Tasa
429.917
Jurs Tpsa
177.354
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
102.023
Shadow Xz
67.0522
Shadow Yz
22.7931
Shadow Nu
6.80276
Tcm Name2
LA ZHU GUO;DA WEI YAO;Myrsine sp;Ardisia spp;ZHU SHA GEN
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7261.mol2
Reference
660, 658, 1521
Chi V 3 Ch
0
Dipole Mag
18.7929
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.999
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.786
Kappa 2 Am
11.3026
Kappa 3 Am
7.22992
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.779
Es Sum Dss C
-2.3
Es Sum S Ch3
2.226
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-483.126
Jurs Dpsa 3
79.2748
Jurs Fnsa 1
0.89778
Jurs Fnsa 2
-1.75855
Jurs Fnsa 3
-0.12112
Jurs Fpsa 1
0.10221
Jurs Fpsa 2
0.07495
Jurs Fpsa 3
0.00942
Jurs Pnsa 1
545.198
Jurs Pnsa 2
-1067.91
Jurs Pnsa 3
-73.5497
Jurs Ppsa 1
62.0722
Jurs Ppsa 3
5.72505
Jurs Wnsa 1
331.083
Jurs Wnsa 2
-648.51
Jurs Wnsa 3
-44.6646
Jurs Wpsa 1
37.6946
Jurs Wpsa 3
3.47665
Num Pi Bonds
0
Tcm Name En
Corniculate Aegiceras;Indian Heliotrope;Coral Ardisia
Admet Psa 2 D
76.232
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.556
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
5.533
Admet Ext Ppb
-0.345155
Drug Likeness
0.387
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
5.11242
Shadow Xyfrac
0.51175
Shadow Xzfrac
0.85249
Shadow Yzfrac
0.77777
Strain Energy
3.46
Es Count Ss Ch2
12
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
322.214
Molecular Sasa
590.673
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.1315
Shadow Ylength
8.61845
Shadow Zlength
3.40031
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Molecular Savol
507.422
Molecule Weight
322.49
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.989388
Admet Solubility
-4.261
Canonical Smiles
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Herb Alias Names
573-40-02,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dioneSH52PPU72X2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinoneROPANONECHEBI:8779UNII-SH52PPU72XNSC 340285NSC-340285
Minimized Energy
-0.01
Molecular Weight
322.210
Molecular Volume
286.4
Molecular Weight
322.44
Num Macro Chains
0
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4
Num Rotatable Bonds
12
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.466
Admet Ext Hepatotoxic
-13.3086
Admet Unknown Alog P98
0
Molecular Surface Area
363.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
11.1595
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.80689
Admet Ext Ppb Applicability#Mdpvalue
0.4047
Molecular Fractional Polar Surface Area
0.205
Admet Ext Hepatotoxic Applicability#Md
9.4715
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.153462
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.242363
Quantitative Estimate Of Drug Likeness（Qed）
0.197