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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15575
- Core Entity Id
- 20481
- Source Entity Count
- 1
- Preferred Name
- Curcolone
- Name En
- Pubchem Id
- 101289704
- Smiles Canonical
- CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- PFIXJSCFTAVWBW-XHDPSFHLSA-N
- Inchi
- InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1
- Isomeric Smiles
- CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C
- Cas Id
- Ob Score
- 38.1810
- Mol Logp
- 2.8043
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7650
- Polar Surface Area
- 50.4400
- Molecular Volume
- 206.8200
- Alogp
- 2.5770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curcolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curcolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curcolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curcolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curcolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
17015-43-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17015-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0077898
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0077898
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52166
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52166
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318601
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318601
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-119735
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-119735
Role
alias
Source
itcmdb_public
Preferred
No
Name
V7952LU6NQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
V7952LU6NQ
Role
alias
Source
HERB_v2
Preferred
No
Name
curcolone
Role
alias
Source
TCMBank
Preferred
No
Name
平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING E SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zedoary Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one10alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-17015-43-9CS-0077898DA-52166DTXSID901318601HY-119735V7952LU6NQ平莪术PING E SHUZedoary Turmeric
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021933
Tcmid
4379
Tcmsp
MOL004243
Sym Map
SMIT06198
Tcm Id
5386
Pub Chem
101289704123042725316208
Tcmbank
TCMBANKIN013072TCMBANKIN055543
Etcm Ingredient
Curcolone
Itcmdb Generated
ITX-INGREDIENT-7F9DB1C34FF6ITX-INGREDIENT-07060E994326
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79465
Jx
2.20198
Jy
2.26987
Bic
0.82229
Cic
0.37527
Phi
2.32884
Sic
0.91
Log D
2.577
Sc 0
18
Sc 1
20
Sc 2
32
Type
Other ingredients
Alog P
2.577
Chi 0
13.077
Chi 1
8.44821
Chi 2
8.44258
In Ch I
InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1
Mol Wt
246.306
Pmi X
102.072
Energy
34.59
Sc 3 C
11
Sc 3 P
47
Smiles
CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C
Zagreb
104
Chi 3 C
1.93474
Chi 3 P
7.62512
Chi V 0
11.0397
Chi V 1
6.4484
Chi V 2
5.85006
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
2.804320000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.378
Chi 3 Ch
0
Dipole X
-1.44432
Dipole Y
-2.65099
Dipole Z
0.46956
Iac Mean
1.32501
In Ch Ikey
PFIXJSCFTAVWBW-XHDPSFHLSA-N
Is Chiral
0
Ob Score
38.18138.18123738.18123747
Suppress
0
Tcm Name
平莪术
Admet Bbb
-0.159
Chi V 3 C
1.2879
Chi V 3 P
4.55917
Es Sum D O
12.665
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
47.7004
Jurs Rasa
0.77397
Jurs Rncg
0.30974
Jurs Rncs
12.2796
Jurs Rpcg
0.4051
Jurs Rpcs
2.54391
Jurs Rpsa
0.22602
Jurs Sasa
398.19
Jurs Tasa
308.187
Jurs Tpsa
90.0028
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.5074
Shadow Xz
39.3182
Shadow Yz
31.9268
Shadow Nu
1.89772
Tcm Name2
PING E SHU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1769.mol2
Reference
6, 4150
Chi V 3 Ch
0
Dipole Mag
3.0552
Es Sum Aa N
0
Es Sum Aa O
5.5
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.303
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7243
Kappa 2 Am
3.57543
Kappa 3 Am
1.4058
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.644
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.352
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.998
Es Sum S Ch3
5.892
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-219.461
Jurs Dpsa 3
43.8319
Jurs Fnsa 1
0.77557
Jurs Fnsa 2
-0.98194
Jurs Fnsa 3
-0.09865
Jurs Fpsa 1
0.22442
Jurs Fpsa 2
0.10624
Jurs Fpsa 3
0.01142
Jurs Pnsa 1
308.826
Jurs Pnsa 2
-390.998
Jurs Pnsa 3
-39.2806
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
4.55126
Jurs Wnsa 1
122.971
Jurs Wnsa 2
-155.692
Jurs Wnsa 3
-15.6412
Jurs Wpsa 1
35.5841
Jurs Wpsa 3
1.81226
Num Pi Bonds
0
Tcm Name En
Zedoary Turmeric
Admet Psa 2 D
50.67
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.16
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.46
Es Sum Sss Nh
0
Es Sum Ssss C
-0.476
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.577
Admet Ext Ppb
1.89089
Drug Likeness
0.765
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.40469
Shadow Xyfrac
0.68765
Shadow Xzfrac
0.64942
Shadow Yzfrac
0.63601
Strain Energy
7.89
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
417.178
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7189
Shadow Ylength
8.88733
Shadow Zlength
5.64827
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C
Molecular Savol
362.968
Molecule Weight
246.33
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.51318
Admet Solubility
-3.714
Canonical Smiles
CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C
Herb Alias Names
17015-43-9V7952LU6NQDTXSID901318601DA-52166HY-119735CS-007789810alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-(8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
Minimized Energy
26.7
Molecular Weight
246.130
Molecular Volume
206.82
Molecular Weight
246.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.206
Admet Ext Hepatotoxic
-0.849842
Admet Unknown Alog P98
0
Molecular Surface Area
262.81
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
50.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
13.2406
Fda Maximum Daily Dose (Fdamdd)
0.408
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.643
Admet Ext Ppb Applicability#Mdpvalue
0.002384
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
14.3519
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.765