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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16147
- Core Entity Id
- 21117
- Source Entity Count
- 1
- Preferred Name
- Damsin
- Name En
- Pubchem Id
- 14631
- Smiles Canonical
- CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- HPJYKMSFRBJOSW-JHSUYXJUSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 2.4995
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4880
- Polar Surface Area
- 43.3700
- Molecular Volume
- 215.0600
- Alogp
- 2.6940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Damsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Damsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
damsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1216-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1216-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambrosin, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ambrosin, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4314
Role
alias
Source
HERB_v2
Preferred
No
Name
Damsine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Damsine
Role
alias
Source
HERB_v2
Preferred
No
Name
Decahydro-6,9a-dimethyl-3-methylene-azuleneo(4,5-b)furan-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Decahydro-6,9a-dimethyl-3-methylene-azuleneo(4,5-b)furan-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroambrosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroambrosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 85249
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 85249
Role
alias
Source
itcmdb_public
Preferred
No
Name
普通豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU TONG TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ragweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone1216-42-8Ambrosin, dihydro-CHEBI:4314DamsineDecahydro-6,9a-dimethyl-3-methylene-azuleneo(4,5-b)furan-2,9-dioneDihydroambrosinNSC 85249普通豚草PU TONG TUN CAORagweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022628
Npass
NPC6823
Tcmid
4623
Tcm Id
222965177
Pub Chem
14631
Tcmbank
TCMBANKIN034173TCMBANKIN051769
Etcm Ingredient
Damsin
Itcmdb Generated
ITX-INGREDIENT-E067A3EF8648ITX-INGREDIENT-5B469C23FBB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26633
Jx
2.02105
Jy
2.08448
Bic
0.72207
Cic
0.90359
Phi
2.53004
Sic
0.7833
Log D
2.694
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.694
Chi 0
13.077
Chi 1
8.45825
Chi 2
8.348
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
Mol Wt
248.3219999999999
Pmi X
111.119
Energy
59.5
Sc 3 C
11
Sc 3 P
48
Smiles
CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C
Zagreb
104
Chi 3 C
1.83598
Chi 3 P
7.92809
Chi V 0
11.0697
Chi V 1
6.88996
Chi V 2
6.36331
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.66666
Mol Log P
2.499500000000001
Sc 3 Ch
0
Alog P Mr
66.958
Chi 3 Ch
0
Dipole X
-0.59989
Dipole Y
0.21038
Dipole Z
0.96788
Iac Mean
1.3059
In Ch Ikey
HPJYKMSFRBJOSW-JHSUYXJUSA-N
Is Chiral
0
Tcm Name
普通豚草
Admet Bbb
-0.01
Chi V 3 C
1.29401
Chi V 3 P
5.57365
Es Sum D O
24.102
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.74259
Jurs Rncg
0.2424
Jurs Rncs
1.92195
Jurs Rpcg
0.46479
Jurs Rpcs
3.5923
Jurs Rpsa
0.2574
Jurs Sasa
395.499
Jurs Tasa
293.696
Jurs Tpsa
101.803
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
61.5627
Shadow Xz
42.7896
Shadow Yz
36.2106
Shadow Nu
1.73413
Tcm Name2
PU TONG TUN CAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1897.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
1.15797
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
5.533
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0933
Kappa 2 Am
3.76579
Kappa 3 Am
1.43525
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.87
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.562
Es Sum S Ch3
4.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-261.694
Jurs Dpsa 3
43.8426
Jurs Fnsa 1
0.83083
Jurs Fnsa 2
-1.05336
Jurs Fnsa 3
-0.10164
Jurs Fpsa 1
0.16916
Jurs Fpsa 2
0.10505
Jurs Fpsa 3
0.00922
Jurs Pnsa 1
328.596
Jurs Pnsa 2
-416.601
Jurs Pnsa 3
-40.1954
Jurs Ppsa 1
66.9027
Jurs Ppsa 3
3.64715
Jurs Wnsa 1
129.959
Jurs Wnsa 2
-164.765
Jurs Wnsa 3
-15.8973
Jurs Wpsa 1
26.46
Jurs Wpsa 3
1.44244
Num Pi Bonds
0
Tcm Name En
Ragweed
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.572
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.677
Es Sum Sss Nh
0
Es Sum Ssss C
-0.477
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.694
Admet Ext Ppb
2.80323
Drug Likeness
0.488
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
3
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.21577
Shadow Xyfrac
0.67438
Shadow Xzfrac
0.68717
Shadow Yzfrac
0.68787
Strain Energy
12.63
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
410.354
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3914
Shadow Ylength
8.78479
Shadow Zlength
5.99227
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C
Molecular Savol
354.668
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.36509
Admet Solubility
-4.354
Canonical Smiles
CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C
Herb Alias Names
Ambrosin, dihydro-Dihydroambrosin1216-42-8Damsine(3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dioneNSC 85249CHEBI:4314Decahydro-6,9a-dimethyl-3-methylene-azuleneo(4,5-b)furan-2,9-dione10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone
Minimized Energy
46.87
Molecular Weight
248.140
Molecular Volume
215.06
Molecular Weight
248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.934
Admet Ext Hepatotoxic
-6.79823
Admet Unknown Alog P98
0
Molecular Surface Area
252.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
10.6096
Fda Maximum Daily Dose (Fdamdd)
0.683
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.39743
Admet Ext Ppb Applicability#Mdpvalue
0.685368
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
9.61574
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.257205
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.190524
Quantitative Estimate Of Drug Likeness（Qed）
0.488