ITCMDBv1
IngredientID 14150

Chamissonin diacetate

C19H24O6

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14150
Core Entity Id
18897
Source Entity Count
1
Preferred Name
Chamissonin diacetate
Name En
Pubchem Id
5281433
Smiles Canonical
CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C
Molecular Formula
C19H24O6
Molecular Weight
348.3950
Inchikey
DEBBYPCBXVYUCZ-WZLFHOKTSA-N
Inchi
InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18-/m1/s1
Isomeric Smiles
C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C
Cas Id
24112-95-6
Ob Score
10.2750
Mol Logp
2.6340
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3300
Polar Surface Area
78.9000
Molecular Volume
295.6600
Alogp
2.4470

Names

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

Name
Chamissonin Diacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chamissonin diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chamissonin diacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chamissonin diacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chamissonin diacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3aR,4R,5E,7R,9E,11aS)-4,7-Bis(acetyloxy)-3a,4,7,8,11,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,5E,7R,9E,11aS)-4,7-Bis(acetyloxy)-3a,4,7,8,11,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24112-95-6
Role
alias
Source
HERB_v2
Preferred
No
Name
24112-95-6
Role
alias
Source
TCMBank
Preferred
No
Name
24112-95-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09356
Role
alias
Source
TCMBank
Preferred
No
Name
C09356
Role
alias
Source
HERB_v2
Preferred
No
Name
C09356
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3575
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3575
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL250348
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL250348
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501105018
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501105018
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106139
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106139
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,5E,7R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,5E,7R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aR,4R,5E,7R,9E,11aS)-7-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aR,4R,5E,7R,9E,11aS)-7-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,7,8,11,11a-hexahydrocyclodeca[d]furan-4-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
chamissonin diacetate
Role
alias
Source
TCMBank
Preferred
No
Name
刺果豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bur Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aR,4R,5E,7R,9E,11aS)-4,7-Bis(acetyloxy)-3a,4,7,8,11,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one24112-95-6C09356CHEBI:3575CHEMBL250348DTXSID501105018Q27106139[(3aR,4R,5E,7R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate[(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate[(3aR,4R,5E,7R,9E,11aS)-7-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate[(3aR,4R,5E,7R,9E,11aS)-7-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] ethanoateacetic acid [(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,7,8,11,11a-hexahydrocyclodeca[d]furan-4-yl] esteracetic acid [(3aR,4R,5E,7R,9E,11aS)-7-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] ester刺果豚草CI GUO TUN CAOBur Sage

Cross References

Trusted external identifiers retained for this final record.

Cas
24112-95-6
Herb
HBIN020210
Tcmid
3467
Tcmsp
MOL008964
Sym Map
SMIT10163
Pub Chem
5281433
Tcmbank
TCMBANKIN022149TCMBANKIN051768
Etcm Ingredient
Chamissonin diacetate
Itcmdb Generated
ITX-INGREDIENT-BE2B2D17611EITX-INGREDIENT-785E6D44E7D3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60385
Jx
2.35984
Jy
2.48647
Bic
0.72077
Cic
1.03999
Phi
6.21364
Sic
0.77604
Log D
2.447
Sc 0
25
Sc 1
26
Sc 2
37
Type
Other ingredients
Alog P
2.447
Chi 0
18.7233
Chi 1
11.6844
Chi 2
11.32
In Ch I
InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18-/m1/s1
Mol Wt
348.3950000000001
Pmi X
284.693
Cas Id
24112-95-6
Energy
66.86
Sc 3 C
10
Sc 3 P
45
Smiles
CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C
Zagreb
126
Chi 3 C
2.38013
Chi 3 P
8.03084
Chi V 0
15.0349
Chi V 1
8.2684
Chi V 2
6.56789
Kappa 1
21.3018
Kappa 2
9.27392
Kappa 3
5.73629
Mol Log P
2.634000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.334
Chi 3 Ch
0
Dipole X
3.23906
Dipole Y
0.56614
Dipole Z
-0.46944
Iac Mean
1.40533
In Ch Ikey
DEBBYPCBXVYUCZ-WZLFHOKTSA-N
Is Chiral
0
Ob Score
10.27510.27519310.27519328
Suppress
0
Tcm Name
刺果豚草
Admet Bbb
-0.643
Chi V 3 C
1.03553
Chi V 3 P
4.4263
Es Sum D O
34.955
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
6
Hbd Count
0
Iac Total
68.8613
Jurs Rasa
0.70004
Jurs Rncg
0.14284
Jurs Rncs
1.13259
Jurs Rpcg
0.24256
Jurs Rpcs
2.10907
Jurs Rpsa
0.29995
Jurs Sasa
534.774
Jurs Tasa
374.366
Jurs Tpsa
160.408
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
94.5215
Shadow Xz
51.3459
Shadow Yz
48.0476
Shadow Nu
2.35387
Tcm Name2
CI GUO TUN CAO
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1323.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.32151
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
0
Es Sum Ss O
16.262
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4349
Kappa 2 Am
7.99288
Kappa 3 Am
4.81123
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.82
Es Sum Dds N
0
Es Sum Ds Ch
3.705
Es Sum Dss C
0.726
Es Sum S Ch3
6.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-163.79
Jurs Dpsa 3
59.8846
Jurs Fnsa 1
0.65313
Jurs Fnsa 2
-1.40854
Jurs Fnsa 3
-0.09204
Jurs Fpsa 1
0.34686
Jurs Fpsa 2
0.4129
Jurs Fpsa 3
0.01995
Jurs Pnsa 1
349.282
Jurs Pnsa 2
-753.247
Jurs Pnsa 3
-49.2159
Jurs Ppsa 1
185.492
Jurs Ppsa 3
10.6687
Jurs Wnsa 1
186.787
Jurs Wnsa 2
-402.817
Jurs Wnsa 3
-26.3194
Jurs Wpsa 1
99.1963
Jurs Wpsa 3
5.70536
Num Pi Bonds
0
Tcm Name En
Bur Sage
Admet Psa 2 D
78.692
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.013
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.057
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.447
Admet Ext Ppb
1.42002
Drug Likeness
0.33
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
2
Es Count Dss C
6
Es Count S Ch3
4
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
24
Num Ring Bonds
14
Organic Count
25
Rad Of Gyration
3.0421
Shadow Xyfrac
0.55807
Shadow Xzfrac
0.62333
Shadow Yzfrac
0.66775
Strain Energy
29.58
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
348.157
Molecular Sasa
551.192
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
13.9246
Shadow Ylength
12.1633
Shadow Zlength
5.91563
Admet Bbb Level
3
Isomeric Smiles
C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C
Molecular Savol
480.263
Molecule Weight
348.43
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.56619
Admet Solubility
-3.825
Canonical Smiles
CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C
Herb Alias Names
24112-95-6CHEBI:3575[(3aR,4R,5E,7R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetateCHEMBL250348C09356DTXSID501105018Q27106139(3aR,4R,5E,7R,9E,11aS)-4,7-Bis(acetyloxy)-3a,4,7,8,11,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
Minimized Energy
37.28
Molecular Weight
348.160
Molecular Volume
295.66
Molecular Weight
348.39
Num Macro Chains
0
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
115.261
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.03
Admet Ext Hepatotoxic
-7.55788
Admet Unknown Alog P98
0
Molecular Surface Area
370.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.209
Admet Ext Ppb Applicability#Md
12.5757
Fda Maximum Daily Dose (Fdamdd)
0.362
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3837
Admet Ext Ppb Applicability#Mdpvalue
0.021523
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
10.6563
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064807
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017447
Quantitative Estimate Of Drug Likeness（Qed）
0.330