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
Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15797
- Core Entity Id
- 20728
- Source Entity Count
- 1
- Preferred Name
- Cyclocommunol
- Name En
- Pubchem Id
- 10315987
- Smiles Canonical
- CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- VHNPAPHWKVLGHG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3
- Isomeric Smiles
- CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9765
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5730
- Polar Surface Area
- 96.2200
- Molecular Volume
- 269.5900
- Alogp
- 3.6020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclocommunol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclocommunol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclocommunol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclocommunol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
145643-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
145643-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4164003
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4164003
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7694675
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7694675
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
145643-96-53,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propenyl)-CHEMBL4164003SCHEMBL7694675
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022192
Npass
NPC37440
Tcm Id
1803218033
Pub Chem
10315987
Tcmbank
TCMBANKIN047171
Etcm Ingredient
Cyclocommunol
Itcmdb Generated
ITX-INGREDIENT-BFFC53F460D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84026
Jx
1.90859
Jy
1.99584
Bic
0.73176
Cic
0.86017
Phi
3.87231
Sic
0.817
Log D
2.916
Sc 0
26
Sc 1
29
Sc 2
44
Alog P
3.602
Chi 0
18.5851
Chi 1
12.3462
Chi 2
12.1948
In Ch I
InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3
Mol Wt
352.3420000000002
Pmi X
289.274
Energy
43.17
Sc 3 C
12
Sc 3 P
61
Smiles
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
Zagreb
146
37 Flag
37
Chi 3 C
2.40813
Chi 3 P
9.74155
Chi V 0
14.1078
Chi V 1
8.02643
Chi V 2
6.47494
C Count
20
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.56033
Mol Log P
3.976500000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.175
Chi 3 Ch
0
Dipole X
-1.49967
Dipole Y
0.52358
Dipole Z
0.64716
Iac Mean
1.44116
In Ch Ikey
VHNPAPHWKVLGHG-UHFFFAOYSA-N
Is Chiral
0
Chi V 3 C
0.99708
Chi V 3 P
4.22743
Es Sum D O
13.113
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
3
Hbd Count
3
Iac Total
60.529
Jurs Rasa
0.65824
Jurs Rncg
0.15621
Jurs Rncs
8.20168
Jurs Rpcg
0.1945
Jurs Rpcs
1.22144
Jurs Rpsa
0.34175
Jurs Sasa
529.841
Jurs Tasa
348.764
Jurs Tpsa
181.077
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
96.1865
Shadow Xz
45.7427
Shadow Yz
38.0453
Shadow Nu
2.86092
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/Cyclocommunol.mol2
Chi V 3 Ch
0
Dipole Mag
1.71521
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
29.593
Es Sum Ss O
11.809
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8368
Kappa 2 Am
5.97977
Kappa 3 Am
2.73628
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.893
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.412
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.769
Es Sum Dss C
1.049
Es Sum S Ch3
3.748
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.959
Jurs Dpsa 3
78.3446
Jurs Fnsa 1
0.86233
Jurs Fnsa 2
-1.99124
Jurs Fnsa 3
-0.13485
Jurs Fpsa 1
0.13766
Jurs Fpsa 2
0.14116
Jurs Fpsa 3
0.01302
Jurs Pnsa 1
456.9
Jurs Pnsa 2
-1055.04
Jurs Pnsa 3
-71.444
Jurs Ppsa 1
72.9409
Jurs Ppsa 3
6.90058
Jurs Wnsa 1
242.084
Jurs Wnsa 2
-559.003
Jurs Wnsa 3
-37.854
Jurs Wpsa 1
38.6471
Jurs Wpsa 3
3.65621
Num Pi Bonds
0
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.725
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
3.601
Admet Ext Ppb
0.887807
Drug Likeness
0.573
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.46343
Shadow Xyfrac
0.58534
Shadow Xzfrac
0.66422
Shadow Yzfrac
0.66237
Strain Energy
36.77
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
352.095
Molecular Sasa
523.384
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0364
Shadow Ylength
11.7071
Shadow Zlength
4.90625
Admet Bbb Level
4
Isomeric Smiles
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
Molecular Savol
465.167
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.529843
Admet Solubility
-4.737
Canonical Smiles
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
Herb Alias Names
145643-96-53,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-oneCHEMBL41640033,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propenyl)-3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-(1)benzopyrano(4,3-b)benzopyran-7-one, 9ciSCHEMBL7694675
Minimized Energy
6.4
Molecular Weight
352.090
Molecular Volume
269.59
Molecular Weight
352.3 g/mol
Num Macro Chains
0
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.14
Admet Ext Hepatotoxic
2.29209
Admet Unknown Alog P98
0
Molecular Surface Area
329.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.309
Admet Ext Ppb Applicability#Md
12.6163
Fda Maximum Daily Dose (Fdamdd)
0.865
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4496
Admet Ext Ppb Applicability#Mdpvalue
0.019104
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
12.1716
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009282
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.573