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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15619
- Core Entity Id
- 20529
- Source Entity Count
- 1
- Preferred Name
- Curcumol
- Name En
- Curcumol
- Pubchem Id
- 138107810
- Smiles Canonical
- CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- QRMPRVXWPCLVNI-YYFQZIEXSA-N
- Inchi
- InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C
- Cas Id
- 4871-97-0
- Ob Score
- 103.5520
- Mol Logp
- 3.1123
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7090
- Polar Surface Area
- 29.4600
- Molecular Volume
- 216.7700
- Alogp
- 2.7860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curcumol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curcumol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curcumol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curcumol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
curcumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Curcumol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Curcumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4871-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4871-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9190RTN07X
Role
alias
Source
itcmdb_public
Preferred
No
Name
9190RTN07X
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcumol
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00272163
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00272163
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9190RTN07X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9190RTN07X
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Curcumol(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol4871-97-05.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-9190RTN07XMFCD00272163UNII-9190RTN07X
Cross References
Trusted external identifiers retained for this final record.
Cas
4871-97-0
Herb
HBIN021990
Tcmid
4398
Tcmsp
MOL000902MOL004254
Sym Map
SMIT00084
Tcm Id
1575219296222625357
Pub Chem
13810781014240392
Tcmbank
TCMBANKIN036897
Etcm Ingredient
Curcumol
Itcmdb Generated
ITX-INGREDIENT-C81FD77E839F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.99711
Jy
2.0538
Bic
0.82659
Cic
0.51499
Phi
2.31752
Sic
0.874
Log D
2.786
Sc 0
17
Sc 1
19
Sc 2
32
Type
Other ingredients
Alog P
2.786
Chi 0
12.4223
Chi 1
7.8893
Chi 2
8.3849
In Ch I
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1
Mol Wt
236.355
Pmi X
92.0985
Cas Id
4871-97-0
Energy
42.4
Sc 3 C
13
Sc 3 P
47
Smiles
CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
Zagreb
102
37 Flag
37
Chi 3 C
2.33582
Chi 3 P
7.13857
Chi V 0
11.2004
Chi V 1
6.99089
Chi V 2
6.82247
C Count
15
Kappa 1
12.0554
Kappa 2
3.51562
Kappa 3
1.41964
Mol Log P
3.112300000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.918
Chi 3 Ch
0
Dipole X
-0.00742
Dipole Y
0.23546
Dipole Z
-0.35999
Iac Mean
1.19554
In Ch Ikey
QRMPRVXWPCLVNI-YYFQZIEXSA-N
Is Chiral
0
Ob Score
103.552103.5523597103.55236
Suppress
0
Admet Bbb
0.237
Chi V 3 C
1.54614
Chi V 3 P
5.57534
Es Sum D O
0
Es Sum T N
0
E Adj Equ
243.351
E Adj Mag
384
Hba Count
1
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.88044
Jurs Rncg
0.30022
Jurs Rncs
10.2938
Jurs Rpcg
0.56781
Jurs Rpcs
0
Jurs Rpsa
0.11955
Jurs Sasa
396.122
Jurs Tasa
348.764
Jurs Tpsa
47.3586
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
55.1935
Shadow Xz
49.2118
Shadow Yz
36.2582
Shadow Nu
1.45083
V Adj Equ
162.275
V Adj Mag
199.421
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/curcumol.mol2
Chi V 3 Ch
0
Dipole Mag
0.43021
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
10.798
Es Sum Ss O
6.247
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7337
Kappa 2 Am
3.35766
Kappa 3 Am
1.34215
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
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
4.225
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.228
Es Sum S Ch3
6.669
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-333.809
Jurs Dpsa 3
36.8342
Jurs Fnsa 1
0.92134
Jurs Fnsa 2
-1.11966
Jurs Fnsa 3
-0.09139
Jurs Fpsa 1
0.07865
Jurs Fpsa 2
0.02392
Jurs Fpsa 3
0.00159
Jurs Pnsa 1
364.966
Jurs Pnsa 2
-443.52
Jurs Pnsa 3
-36.2015
Jurs Ppsa 1
31.1569
Jurs Ppsa 3
0.63265
Jurs Wnsa 1
144.571
Jurs Wnsa 2
-175.688
Jurs Wnsa 3
-14.3402
Jurs Wpsa 1
12.3419
Jurs Wpsa 3
0.2506
Num Pi Bonds
0
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.075
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.781
Es Sum Sss Nh
0
Es Sum Ssss C
-1.029
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.786
Admet Ext Ppb
-0.261712
Drug Likeness
0.709
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
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
13
Organic Count
17
Rad Of Gyration
1.69551
Shadow Xyfrac
0.67688
Shadow Xzfrac
0.65932
Shadow Yzfrac
0.64513
Strain Energy
5.21
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
402.454
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4062
Shadow Ylength
7.83572
Shadow Zlength
7.17256
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C
Molecular Savol
342.403
Molecule Weight
236.39
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.2287
Admet Solubility
-3.688
Canonical Smiles
CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
Herb Alias Names
4871-97-0(-)-CurcumolUNII-9190RTN07X9190RTN07XMFCD00272163(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-5.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-
Minimized Energy
37.19
Molecular Weight
236.180
Molecular Volume
216.77
Molecular Weight
236.35
Molecule Formula
C15H24O2
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.857
Admet Ext Hepatotoxic
-5.23962
Admet Unknown Alog P98
0
Molecular Surface Area
252.46
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
9.55048
Fda Maximum Daily Dose (Fdamdd)
0.089
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5944
Admet Ext Ppb Applicability#Mdpvalue
0.973436
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
10.4154
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006921
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033564
Quantitative Estimate Of Drug Likeness（Qed）
0.709