ITCMDBv1
IngredientID 39882

(1r,3ar,4s,7r,8s,8as)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2h-azulene-1,4,7,8-tetrol

C15H28O4

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Herb: 1Ingredient: 1Target: 8Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39882
Core Entity Id
77321
Source Entity Count
1
Preferred Name
(1r,3ar,4s,7r,8s,8as)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2h-azulene-1,4,7,8-tetrol
Name En
Pubchem Id
16742799
Smiles Canonical
CC(C)C1(CCC(C2CCC(C2C1O)(C)O)(C)O)O
Molecular Formula
C15H28O4
Molecular Weight
272.3850
Inchikey
MAZFBCJNIUKTID-MNQBEEPXSA-N
Inchi
InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1
Isomeric Smiles
CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O
Cas Id
Ob Score
70.1080
Mol Logp
1.0564
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.5750
Polar Surface Area
80.9200
Molecular Volume
246.6100
Alogp
0.7020

Names

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

Name
(1R,3Ar,4S,7R,8S,8As)-7-Isopropyl-1,4-Dimethyl-3,3A,5,6,8,8A-Hexahydro-2H-Azulene-1,4,7,8-Tetrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3aR,4S,7R,8S,8aS)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aR,4S,7R,8S,8aS)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,3ar,4s,7r,8s,8as)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2h-azulene-1,4,7,8-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,3ar,4s,7r,8s,8as)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2h-azulene-1,4,7,8-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane
Role
alias
Source
HERB_v2
Preferred
No
Name
4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane
Role
alias
Source
itcmdb_public
Preferred
No
Name
944260-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
944260-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alismorientol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Alismorientol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65386
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27133831
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133831
Role
alias
Source
itcmdb_public
Preferred
No
Name
alismorientols A
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane944260-03-1Alismorientol ACHEBI:65386Q27133831alismorientols A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003087
Npass
NPC218865
Tcmsp
MOL000825
Sym Map
SMIT03344
Pub Chem
16742799
Tcmbank
TCMBANKIN006582TCMBANKIN023034
Etcm Ingredient
(1R,3aR,4S,7R,8S,8aS)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrolalismorientols A
Itcmdb Generated
ITX-INGREDIENT-C490ACADD966ITX-INGREDIENT-66DC920380B0ITX-INGREDIENT-EF897E83E283

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.03111
Jx
2.39747
Jy
2.47331
Bic
0.70133
Cic
1.21681
Phi
3.54202
Sic
0.71355
Log D
0.702
Sc 0
19
Sc 1
20
Sc 2
34
Type
Other ingredients
Alog P
0.702
Chi 0
14.6378
Chi 1
8.52232
Chi 2
9.5973
In Ch I
InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1
Mol Wt
272.385
Pmi X
142.332
Energy
64.71
Sc 3 C
16
Sc 3 P
45
Smiles
[C@]12([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])C1([H])[H])[C@]([H])(O[H])[C@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H]
Zagreb
108
37 Flag
37
Chi 3 C
3.46313
Chi 3 P
7.64513
Chi V 0
12.4267
Chi V 1
7.37399
Chi V 2
7.47606
C Count
15
Kappa 1
15.39
Kappa 2
4.5
Kappa 3
2.27555
Mol Log P
1.0564
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.127
Chi 3 Ch
0
Dipole X
0.32443
Dipole Y
0.36385
Dipole Z
0.06361
Iac Mean
1.27354
In Ch Ikey
MAZFBCJNIUKTID-MNQBEEPXSA-N
Is Chiral
0
Ob Score
70.10870.1083909970.108391
Suppress
0
Tcm Name
泽泻
Admet Bbb
-1.254
Chi V 3 C
2.11749
Chi V 3 P
5.79561
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.082
E Adj Mag
413.947
Hba Count
0
Hbd Count
1
Iac Total
59.8564
Jurs Rasa
0.70624
Jurs Rncg
0.20786
Jurs Rncs
7.92872
Jurs Rpcg
0.27683
Jurs Rpcs
0
Jurs Rpsa
0.29375
Jurs Sasa
416.54
Jurs Tasa
294.179
Jurs Tpsa
122.361
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
60.4827
Shadow Xz
46.3909
Shadow Yz
40.4821
Shadow Nu
1.7523
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/alismorientols A.mol2
Chi V 3 Ch
0
Dipole Mag
0.49162
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
42.736
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2331
Kappa 2 Am
4.41792
Kappa 3 Am
2.22625
Num Hdonors
4
Num Chains
8
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
0
Es Sum Dss C
0
Es Sum S Ch3
7.233
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-401.565
Jurs Dpsa 3
59.7036
Jurs Fnsa 1
0.98202
Jurs Fnsa 2
-1.84164
Jurs Fnsa 3
-0.14252
Jurs Fpsa 1
0.01797
Jurs Fpsa 2
0.00605
Jurs Fpsa 3
0.00081
Jurs Pnsa 1
409.053
Jurs Pnsa 2
-767.115
Jurs Pnsa 3
-59.3623
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.34132
Jurs Wnsa 1
170.387
Jurs Wnsa 2
-319.534
Jurs Wnsa 3
-24.7268
Jurs Wpsa 1
3.11876
Jurs Wpsa 3
0.14217
Num Pi Bonds
0
Tcm Name En
Alisma orientalis
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
83.262
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.067
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.751
Es Sum Sss Nh
0
Es Sum Ssss C
-3.204
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
0.702
Admet Ext Ppb
-4.9152
Drug Likeness
0.575
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
0
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
11
Organic Count
19
Rad Of Gyration
2.04221
Shadow Xyfrac
0.62464
Shadow Xzfrac
0.69442
Shadow Yzfrac
0.73261
Strain Energy
13.29
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
272.199
Molecular Sasa
437.964
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8195
Shadow Ylength
8.9493
Shadow Zlength
6.17443
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O
Molecular Savol
371.198
Molecule Weight
272.43
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.79285
Admet Solubility
-0.706
Canonical Smiles
CC(C)C1(CCC(C2CCC(C2C1O)(C)O)(C)O)O
Herb Alias Names
Alismorientol ACHEBI:653864alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrolQ27133831(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol944260-03-1
Minimized Energy
51.42
Molecular Weight
272.200
Molecular Volume
246.61
Molecular Weight
272.43
Num Macro Chains
0
Molecular Formula
C15H28O4
Molecular Formula
C15H28O4
Molecular Formula
C15H28O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.839
Admet Ext Hepatotoxic
-1.75377
Admet Unknown Alog P98
0
Molecular Surface Area
309.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.362
Admet Ext Ppb Applicability#Md
7.93834
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4676
Admet Ext Ppb Applicability#Mdpvalue
0.999992
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
7.94871
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.056478
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.899115
Quantitative Estimate Of Drug Likeness（Qed）
0.575