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Herb: 4Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15605
- Core Entity Id
- 20514
- Source Entity Count
- 1
- Preferred Name
- Curcumadiol
- Name En
- Pubchem Id
- 5316212
- Smiles Canonical
- CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- FNMDHMSGEIODFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
- Isomeric Smiles
- CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
- Cas Id
- Ob Score
- 63.6268
- Mol Logp
- 2.8908
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6900
- Polar Surface Area
- 40.4600
- Molecular Volume
- 209.2200
- Alogp
- 2.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curcumadiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curcumadiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curcumadiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curcumadiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
curcumadiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
31946-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
31946-48-2
Role
alias
Source
TCMBank
Preferred
No
Name
31946-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-ISOPROPYL-1,4-DIMETHYL-2,3,3A,5,8,8A-HEXAHYDROAZULENE-1,4-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSU0P
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:191428
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191428
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucumadiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucumadiol
Role
alias
Source
TCMBank
Preferred
No
Name
Cucumadiol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301319118
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301319118
Role
alias
Source
itcmdb_public
Preferred
No
Name
curcumadiol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol31946-48-27-ISOPROPYL-1,4-DIMETHYL-2,3,3A,5,8,8A-HEXAHYDROAZULENE-1,4-DIOLAC1NSU0PCHEBI:191428CucumadiolDTXSID301319118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021970
Npass
NPC299257
Tcmid
4387
Tcmsp
MOL004127MOL004245
Sym Map
SMIT06097SMIT14833
Pub Chem
5316212
Tcmbank
TCMBANKIN048466
Etcm Ingredient
curcumadiol
Itcmdb Generated
ITX-INGREDIENT-FB117A2D4062
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32781
Jx
2.22961
Jy
2.26823
Bic
0.79805
Cic
0.67218
Phi
3.14855
Sic
0.83195
Log D
2.357
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
2.357
Chi 0
11.9223
Chi 1
7.41552
Chi 2
7.59203
In Ch I
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
Mol Wt
238.371
Pmi X
110.538
Energy
44.22
Sc 3 C
9
Sc 3 P
33
Smiles
CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
Zagreb
86
37 Flag
37
Chi 3 C
2.04011
Chi 3 P
5.8617
Chi V 0
10.6096
Chi V 1
6.50929
Chi V 2
6.1142
C Count
14
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.33976
Mol Log P
2.890800000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.472
Chi 3 Ch
0
Dipole X
-0.4296
Dipole Y
-0.63059
Dipole Z
0.0204
Iac Mean
1.18837
In Ch Ikey
FNMDHMSGEIODFP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.62678863.6267880363.627
Suppress
1
Admet Bbb
-0.084
Chi V 3 C
1.34849
Chi V 3 P
4.57378
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
1
Iac Total
47.535
Jurs Rasa
0.78057
Jurs Rncg
0.31916
Jurs Rncs
15.2521
Jurs Rpcg
0.5438
Jurs Rpcs
0
Jurs Rpsa
0.21942
Jurs Sasa
393.581
Jurs Tasa
307.221
Jurs Tpsa
86.3598
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.7872
Shadow Xz
39.5361
Shadow Yz
34.8628
Shadow Nu
1.74044
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/curcumadiol.mol2
Chi V 3 Ch
0
Dipole Mag
0.76328
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
20.529
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1258
Kappa 2 Am
4.15453
Kappa 3 Am
2.21463
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.204
Es Sum Dss C
1.41
Es Sum S Ch3
6.326
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.988
Jurs Dpsa 3
46.685
Jurs Fnsa 1
0.98527
Jurs Fnsa 2
-1.21218
Jurs Fnsa 3
-0.11777
Jurs Fpsa 1
0.01472
Jurs Fpsa 2
0.00186
Jurs Fpsa 3
0.00084
Jurs Pnsa 1
387.784
Jurs Pnsa 2
-477.091
Jurs Pnsa 3
-46.351
Jurs Ppsa 1
5.79662
Jurs Ppsa 3
0.33399
Jurs Wnsa 1
152.625
Jurs Wnsa 2
-187.774
Jurs Wnsa 3
-18.2429
Jurs Wpsa 1
2.28144
Jurs Wpsa 3
0.13145
Num Pi Bonds
0
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.861
Es Sum Sss Nh
0
Es Sum Ssss C
-0.627
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.357
Admet Ext Ppb
-1.01509
Drug Likeness
0.69
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.01849
Shadow Xyfrac
0.62879
Shadow Xzfrac
0.61898
Shadow Yzfrac
0.63814
Strain Energy
24.68
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
224.178
Molecular Sasa
412.61
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5435
Shadow Ylength
9.0181
Shadow Zlength
6.05794
Admet Bbb Level
2
Isomeric Smiles
CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
Molecular Savol
351.503
Molecule Weight
238.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.96177
Admet Solubility
-2.38
Canonical Smiles
CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
Herb Alias Names
31946-48-21,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diolCucumadiolCHEBI:191428DTXSID3013191181,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
Minimized Energy
19.54
Molecular Weight
238.190
Molecular Volume
209.22
Molecular Weight
238.37 g/mol
Molecule Formula
C15H26O2
Num Macro Chains
0
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6097.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.637
Admet Ext Hepatotoxic
-5.52095
Admet Unknown Alog P98
0
Molecular Surface Area
253.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.212
Admet Ext Ppb Applicability#Md
7.58528
Fda Maximum Daily Dose (Fdamdd)
0.376
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0008
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
8.6062
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.116806
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.655157
Quantitative Estimate Of Drug Likeness（Qed）
0.690