ITCMDBv1
IngredientID 5294

(3s,3ar,8ar)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one

C15H22O3

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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5294
Core Entity Id
9072
Source Entity Count
1
Preferred Name
(3s,3ar,8ar)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Name En
Pubchem Id
11776892
Smiles Canonical
CC1=CC(=O)C(=C(C)C)CC2C1(CCC2(C)O)O
Molecular Formula
C15H22O3
Molecular Weight
250.3380
Inchikey
IXQJBPRUTQTCMW-ILXRZTDVSA-N
Inchi
InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O
Cas Id
116425-35-5
Ob Score
38.6999
Mol Logp
2.1340
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6480
Polar Surface Area
57.5300
Molecular Volume
223.2900
Alogp
2.0670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3S,3Ar,8Ar)-3,8A-Dihydroxy-5-Isopropylidene-3,8-Dimethyl-1,2,3A,4-Tetrahydroazulen-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,3aR,8aR)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,3aR,8aR)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,3ar,8ar)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,3ar,8ar)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
116425-35-5
Role
alias
Source
HERB_v2
Preferred
No
Name
116425-35-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762631
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762631
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aerugidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Aerugidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50429857
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50429857
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2332431
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332431
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0079425
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0079425
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318401
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318401
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-121083
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121083
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-23547
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-23547
Role
alias
Source
itcmdb_public
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.

(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one116425-35-5AKOS040762631AerugidiolBDBM50429857CHEMBL2332431CS-0079425DTXSID901318401HY-121083MS-23547平莪术PING E SHUZedoary Turmeric

Cross References

Trusted external identifiers retained for this final record.

Cas
116425-35-5
Herb
HBIN009604HBIN014752
Npass
NPC66677
Tcmid
658
Tcmsp
MOL000897
Sym Map
SMIT03399SMIT22218
Pub Chem
11776892
Tcmbank
TCMBANKIN018701TCMBANKIN038493
Etcm Ingredient
(3S,3aR,8aR)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one
Itcmdb Generated
ITX-INGREDIENT-D120CF926B4FITX-INGREDIENT-E5E2ED70A843

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.19715
Jx
2.51159
Jy
2.57226
Bic
0.71694
Cic
0.97276
Phi
3.02727
Sic
0.76671
Log D
2.067
Sc 0
18
Sc 1
19
Sc 2
31
Type
Other ingredients
Alog P
2.067
Chi 0
13.7152
Chi 1
8.18219
Chi 2
8.80459
In Ch I
InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
Mol Wt
250.338
Pmi X
115.927
Cas Id
116425-35-5
Energy
36.01
Sc 3 C
13
Sc 3 P
41
Zagreb
100
37 Flag
37
Chi 3 C
2.75454
Chi 3 P
6.99357
Chi V 0
11.5787
Chi V 1
6.52494
Chi V 2
6.20829
C Count
15
Kappa 1
14.41
Kappa 2
4.52861
Kappa 3
2.28435
Mol Log P
2.134
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.186
Chi 3 Ch
0
Dipole X
-0.71066
Dipole Y
2.45588
Dipole Z
-1.04045
Iac Mean
1.28528
In Ch Ikey
IXQJBPRUTQTCMW-ILXRZTDVSA-N
Is Chiral
0
Ob Score
38.69991438.6999140138.7
Suppress
0
Tcm Name
平莪术
Admet Bbb
-0.447
Chi V 3 C
1.56329
Chi V 3 P
4.67914
Es Sum D O
12.123
Es Sum T N
0
E Adj Equ
238.867
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
51.4114
Jurs Rasa
0.78351
Jurs Rncg
0.27795
Jurs Rncs
8.63669
Jurs Rpcg
0.49587
Jurs Rpcs
3.59302
Jurs Rpsa
0.21648
Jurs Sasa
407.828
Jurs Tasa
319.539
Jurs Tpsa
88.2884
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
65.8903
Shadow Xz
37.9598
Shadow Yz
36.704
Shadow Nu
1.89694
Tcm Name2
PING E SHU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/00658.mol2
Reference
660, 4150
Chi V 3 Ch
0
Dipole Mag
2.76023
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
21.271
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5005
Kappa 2 Am
4.03622
Kappa 3 Am
1.99013
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
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
1.545
Es Sum Dss C
2.367
Es Sum S Ch3
7.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-374.014
Jurs Dpsa 3
42.8225
Jurs Fnsa 1
0.95854
Jurs Fnsa 2
-1.34402
Jurs Fnsa 3
-0.10121
Jurs Fpsa 1
0.04145
Jurs Fpsa 2
0.01515
Jurs Fpsa 3
0.00379
Jurs Pnsa 1
390.921
Jurs Pnsa 2
-548.127
Jurs Pnsa 3
-41.2739
Jurs Ppsa 1
16.9068
Jurs Ppsa 3
1.54853
Jurs Wnsa 1
159.428
Jurs Wnsa 2
-223.541
Jurs Wnsa 3
-16.8327
Jurs Wpsa 1
6.89507
Jurs Wpsa 3
0.63153
Num Pi Bonds
0
Tcm Name En
Zedoary Turmeric
Admet Psa 2 D
58.931
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
1.553
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.294
Es Sum Sss Nh
0
Es Sum Ssss C
-1.939
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.067
Admet Ext Ppb
-4.17071
Drug Likeness
0.648
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
4
Es Count S Ch3
4
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
22
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.14889
Shadow Xyfrac
0.64285
Shadow Xzfrac
0.63955
Shadow Yzfrac
0.6793
Strain Energy
5.25
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
423.898
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6109
Shadow Ylength
9.6595
Shadow Zlength
5.59366
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O
Molecular Savol
364.626
Molecule Weight
250.37
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.8308
Admet Solubility
-2.611
Canonical Smiles
CC1=CC(=O)C(=C(C)C)CC2C1(CCC2(C)O)O
Herb Alias Names
Aerugidiol116425-35-5(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-oneCHEMBL2332431DTXSID901318401BDBM50429857AKOS040762631MS-23547HY-121083CS-0079425
Minimized Energy
30.76
Molecular Weight
250.160
Molecular Volume
223.29
Molecular Weight
250.33
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.369
Admet Ext Hepatotoxic
-3.36637
Admet Unknown Alog P98
0
Molecular Surface Area
284.69
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
10.1691
Fda Maximum Daily Dose (Fdamdd)
0.516
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.69172
Admet Ext Ppb Applicability#Mdpvalue
0.859216
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
10.2146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.510383
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.055317
Quantitative Estimate Of Drug Likeness（Qed）
0.648