IngredientID 40003
(1s,3as,4s,7r,8as)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
C15H26O2
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Herb: 1Ingredient: 1Target: 7Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40003
- Core Entity Id
- 78812
- Source Entity Count
- 1
- Preferred Name
- (1s,3as,4s,7r,8as)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
- Name En
- Pubchem Id
- 10633702
- Smiles Canonical
- CC(=C)C1CCC(C2CCC(C2C1)(C)O)(C)O
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- RQHOQQOEZPFYTD-QTVXIADOSA-N
- Inchi
- InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O
- Cas Id
- Ob Score
- 71.9979
- 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
- 222.2600
- Alogp
- 2.6160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,3As,4S,7R,8As)-7-Isopropenyl-1,4-Dimethyl-2,3,3A,5,6,7,8,8A-Octahydroazulene-1,4-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,3aS,4S,7R,8aS)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,3aS,4S,7R,8aS)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,3as,4s,7r,8as)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,3as,4s,7r,8as)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,4S,7R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethenyl)-1,4-azulenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,4S,7R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethenyl)-1,4-azulenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
217817-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
217817-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176395
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176395
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463902
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601139947
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601139947
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiadiol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiadiol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaidiol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaidiol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
guaidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaidiol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol(1S,3aS,4S,7R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethenyl)-1,4-azulenediol217817-10-2CHEBI:176395CHEMBL463902DTXSID601139947Guaiadiol AGuaidiol Aguaidiol香附XIANH FU5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003243
Npass
NPC310228
Tcmsp
MOL004051
Sym Map
SMIT06035
Pub Chem
10633702
Tcmbank
TCMBANKIN007002TCMBANKIN011920
Etcm Ingredient
(1S,3aS,4S,7R,8aS)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diolguaidiol A
Itcmdb Generated
ITX-INGREDIENT-EEA29B7FDF68ITX-INGREDIENT-56B637118329ITX-INGREDIENT-5E4E898A96CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93395
Jx
2.25487
Jy
2.29263
Bic
0.69067
Cic
1.1535
Phi
3.15744
Sic
0.71779
Log D
2.616
Sc 0
17
Sc 1
18
Sc 2
29
Type
Other ingredients
Alog P
2.616
Chi 0
12.8449
Chi 1
7.73881
Chi 2
8.50729
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/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+/m1/s1
Mol Wt
238.371
Pmi X
126.265
Energy
51.03
Sc 3 C
12
Sc 3 P
36
Smiles
C1([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@@]2([H])[C@@]1(C([H])([H])[H])O[H]
Zagreb
94
37 Flag
37
Chi 3 C
2.83665
Chi 3 P
6.25188
Chi V 0
11.3691
Chi V 1
6.84022
Chi V 2
6.78365
C Count
15
Kappa 1
13.4321
Kappa 2
4.28061
Kappa 3
2.41975
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
70.037
Chi 3 Ch
0
Dipole X
0.59694
Dipole Y
0.67256
Dipole Z
0.21026
Iac Mean
1.17475
In Ch Ikey
RQHOQQOEZPFYTD-QTVXIADOSA-N
Is Chiral
0
Ob Score
71.99792871.9979282971.998
Suppress
0
Tcm Name
香附
Admet Bbb
-0.004
Chi V 3 C
1.74941
Chi V 3 P
5.2791
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.643
E Adj Mag
339.763
Hba Count
0
Hbd Count
0
Iac Total
50.5146
Jurs Rasa
0.80584
Jurs Rncg
0.30386
Jurs Rncs
11.4605
Jurs Rpcg
0.50003
Jurs Rpcs
0
Jurs Rpsa
0.19415
Jurs Sasa
396.229
Jurs Tasa
319.298
Jurs Tpsa
76.9309
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
59.8
Shadow Xz
41.3698
Shadow Yz
38.0772
Shadow Nu
1.73997
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/香附/structure/guaidiol A.mol2
Chi V 3 Ch
0
Dipole Mag
0.92351
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
21.121
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1002
Kappa 2 Am
4.09739
Kappa 3 Am
2.29789
Num Hdonors
2
Num Chains
6
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
4.066
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.198
Es Sum S Ch3
5.963
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-396.229
Jurs Dpsa 3
44.0615
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.28259
Jurs Fnsa 3
-0.11121
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
396.229
Jurs Pnsa 2
-508.196
Jurs Pnsa 3
-44.0616
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
156.997
Jurs Wnsa 2
-201.362
Jurs Wnsa 3
-17.4584
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIANH FU
Level1 Name
5.理气药(22-22)
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
4.602
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.934
Es Sum Sss Nh
0
Es Sum Ssss C
-1.221
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.616
Admet Ext Ppb
-2.37353
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
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
26
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
1.96005
Shadow Xyfrac
0.63377
Shadow Xzfrac
0.67628
Shadow Yzfrac
0.70217
Strain Energy
12.88
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
238.193
Molecular Sasa
424.483
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3169
Shadow Ylength
9.14564
Shadow Zlength
5.92934
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O
Molecular Savol
360.448
Molecule Weight
238.41
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.3051
Admet Solubility
-2.728
Canonical Smiles
CC(=C)C1CCC(C2CCC(C2C1)(C)O)(C)O
Herb Alias Names
guaidiolGuaiadiol AGuaidiol ACHEMBL463902CHEBI:176395DTXSID601139947(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol217817-10-2(1S,3aS,4S,7R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethenyl)-1,4-azulenediol
Minimized Energy
38.15
Molecular Weight
238.190
Molecular Volume
222.26
Molecular Weight
238.41
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
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
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
-3.054
Admet Ext Hepatotoxic
-4.84778
Admet Unknown Alog P98
0
Molecular Surface Area
278.07
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
8.68921
Fda Maximum Daily Dose (Fdamdd)
0.053
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8941
Admet Ext Ppb Applicability#Mdpvalue
0.999252
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
9.7354
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026895
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.153433
Quantitative Estimate Of Drug Likeness（Qed）
0.690