ITCMDBv1
IngredientID 14988

Coetsoidin a

C22H26O6

Back to Browse

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: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14988
Core Entity Id
19824
Source Entity Count
1
Preferred Name
Coetsoidin a
Name En
Pubchem Id
136018424
Smiles Canonical
CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(=C4C35COC(C4(C)C)CC5=O)O
Molecular Formula
C22H26O6
Molecular Weight
386.4440
Inchikey
UOYUDLWZKQVTAO-QUMILYEPSA-N
Inchi
InChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15,19,25H,1,5-9H2,2-4H3/t12-,13+,15-,19+,21?,22?/m0/s1
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3C1(C2)C(=O)C(=C4C35CO[C@H](C4(C)C)CC5=O)O
Cas Id
Ob Score
Mol Logp
2.6696
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5500
Polar Surface Area
89.9000
Molecular Volume
308.3500
Alogp
1.3840

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Coetsoidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coetsoidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coetsoidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coetsoidin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC-635172
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC635172
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,5S,7R,13S)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,5S,7R,13S)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Coetsoidin A(Wang)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coetsoidin a(wang)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假细锥香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA XI ZHUI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Falselittleconical Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
125332-48-1
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
coetsoidin a(wang)
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

NSC-635172NSC635172[(2S,5S,7R,13S)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetateCoetsoidin A(Wang)假细锥香茶菜JIA XI ZHUI XIANG CHA CAIFalselittleconical Rabdosia125332-48-1[(1S,2S,5R,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021235HBIN021237
Tcmid
307993899
Pub Chem
136018424366550101582565
Tcmbank
TCMBANKIN044244TCMBANKIN022823TCMBANKIN058984
Etcm Ingredient
Coetsoidin A
Itcmdb Generated
ITX-INGREDIENT-E35C72F927C0ITX-INGREDIENT-60F0D04B8BE3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75343
Jx
1.74858
Jy
1.815
Bic
0.7205
Cic
1.05392
Phi
3.47648
Sic
0.78076
Log D
0.681
Sc 0
28
Sc 1
32
Sc 2
55
Alog P
1.384
Chi 0
20.2233
Chi 1
13.0799
Chi 2
13.7332
In Ch I
InChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15,19,25H,1,5-9H2,2-4H3/t12-,13+,15-,19+,21?,22?/m0/s1
Mol Wt
386.4440000000001
Pmi X
210.435
Energy
160.36
Sc 3 C
22
Sc 3 P
88
Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(=C4C35COC(C4(C)C)CC5=O)O
Zagreb
174
Chi 3 C
3.58843
Chi 3 P
12.6097
Chi V 0
16.5405
Chi V 1
10.0794
Chi V 2
9.80845
Kappa 1
19.9336
Kappa 2
6.03371
Kappa 3
2.18233
Mol Log P
2.669600000000001
Sc 3 Ch
0
Alog P Mr
99.679
Chi 3 Ch
0
Dipole X
-0.39241
Dipole Y
-1.02936
Dipole Z
1.80579
Iac Mean
1.38768
In Ch Ikey
UOYUDLWZKQVTAO-QUMILYEPSA-N
Is Chiral
0
Tcm Name
假细锥香茶菜
Admet Bbb
-1.159
Chi V 3 C
2.42878
Chi V 3 P
8.36804
Es Sum D O
38.988
Es Sum T N
0
E Adj Equ
503.9
E Adj Mag
745.95
Hba Count
5
Hbd Count
1
Iac Total
74.9352
Jurs Rasa
0.71878
Jurs Rncg
0.16294
Jurs Rncs
1.22215
Jurs Rpcg
0.21885
Jurs Rpcs
0.31715
Jurs Rpsa
0.28121
Jurs Sasa
516.465
Jurs Tasa
371.226
Jurs Tpsa
145.239
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
82.3517
Shadow Xz
61.5966
Shadow Yz
46.3697
Shadow Nu
1.69771
Tcm Name2
JIA XI ZHUI XIANG CHA CAI
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/1550.mol2
Reference
132
Chi V 3 Ch
0
Dipole Mag
2.11529
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
11.187
Es Sum Ss O
11.734
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4018
Kappa 2 Am
5.28977
Kappa 3 Am
1.86056
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
4.143
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.138
Es Sum S Ch3
5.2
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.422
Jurs Dpsa 3
63.1838
Jurs Fnsa 1
0.71145
Jurs Fnsa 2
-1.63927
Jurs Fnsa 3
-0.10868
Jurs Fpsa 1
0.28854
Jurs Fpsa 2
0.3405
Jurs Fpsa 3
0.01366
Jurs Pnsa 1
367.443
Jurs Pnsa 2
-846.624
Jurs Pnsa 3
-56.1266
Jurs Ppsa 1
149.022
Jurs Ppsa 3
7.05712
Jurs Wnsa 1
189.772
Jurs Wnsa 2
-437.252
Jurs Wnsa 3
-28.9875
Jurs Wpsa 1
76.9645
Jurs Wpsa 3
3.64475
Num Pi Bonds
0
Tcm Name En
Falselittleconical Rabdosia
Admet Psa 2 D
90.578
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.377
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.437
Es Sum Sss Nh
0
Es Sum Ssss C
-2.751
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.384
Admet Ext Ppb
-4.40214
Drug Likeness
0.55
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
6
Es Count S Ch3
3
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
26
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
2.90354
Shadow Xyfrac
0.71911
Shadow Xzfrac
0.67052
Shadow Yzfrac
0.68742
Strain Energy
115.42
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
386.173
Molecular Sasa
523.008
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4883
Shadow Ylength
9.17001
Shadow Zlength
7.35592
Admet Bbb Level
3
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3C1(C2)C(=O)C(=C4C35CO[C@H](C4(C)C)CC5=O)O
Molecular Savol
453.578
Num Atom Classes
27
Num Bridge Bonds
18
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.40478
Admet Solubility
-3.752
Canonical Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(=C4C35COC(C4(C)C)CC5=O)O
Herb Alias Names
[(2S,5S,7R,13S)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetateNSC635172NSC-635172
Minimized Energy
44.94
Molecular Weight
386.170
Molecular Volume
308.35
Molecular Weight
386.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
144.732
Num Bridge Head Atoms
4
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.205
Admet Ext Hepatotoxic
-11.3223
Admet Unknown Alog P98
0
Molecular Surface Area
376.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
11.5131
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.53873
Admet Ext Ppb Applicability#Mdpvalue
0.242914
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
11.9637
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.217271
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000187
Quantitative Estimate Of Drug Likeness（Qed）
0.389