ITCMDBv1
IngredientID 5466

Isocalamendiol

C15H26O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Target: 10Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5466
Core Entity Id
9266
Source Entity Count
1
Preferred Name
Isocalamendiol
Name En
Pubchem Id
12302240
Smiles Canonical
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O
Molecular Formula
C15H26O2
Molecular Weight
238.3710
Inchikey
AHNGXHRYFGQWSL-BYNSBNAKSA-N
Inchi
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1
Isomeric Smiles
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)O
Cas Id
25330-21-6
Ob Score
57.6289
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
225.0000
Alogp
2.6890

Names

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

Name
4(15)-cadinene-6,10-diol; (6beta,10alpha)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4(15)-cadinene-6,10-diol; (6beta,10alpha)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocalamendiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocalamendiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocalamendiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocalamendiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocalamendiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-4-Isopropyl-1-methyl-6-methylenedecahydronaphthalene-1,4a-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-4-Isopropyl-1-methyl-6-methylenedecahydronaphthalene-1,4a-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR,8aS)-Octahydro-1-methyl-6-methylene-4-(1-methylethyl)-1,4a(2H)-naphthalenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-Octahydro-1-methyl-6-methylene-4-(1-methylethyl)-1,4a(2H)-naphthalenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
25330-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
25330-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962404
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962404
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1165504
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1165504
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadin-4(14)-ene-6,10-diol (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadin-4(14)-ene-6,10-diol (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9659
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9659
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocalamenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocalamenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocalamediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocalamediol
Role
alias
Source
HERB_v2
Preferred
No
Name
isocalamendiol
Role
alias
Source
TCMBank
Preferred
No
Name
Calamendiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-6-methylidene-4-(propan-2-yl)octahydronaphthalene-1,4a(2H)-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
30167-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6b,10b-Cadinene-6,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6beta,10beta-Cadinene-6,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191443
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calameon
Role
alias
Source
HERB_v2
Preferred
No
Name
Calameone
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70952567
Role
alias
Source
HERB_v2
Preferred
No
Name
calamendiol
Role
alias
Source
TCMBank
Preferred
No
Name
isocalamenediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AHNGXHRYFGQWSL-URLJDCLXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879946
Role
alias
Source
HERB_v2
Preferred
No
Name
白菖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drug SweetfIag
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4(15)-cadinene-6,10-diol; (6beta,10alpha)-form(1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol(1R,4S,4aR,8aS)-4-Isopropyl-1-methyl-6-methylenedecahydronaphthalene-1,4a-diol(1R,4S,4aR,8aS)-Octahydro-1-methyl-6-methylene-4-(1-methylethyl)-1,4a(2H)-naphthalenediol25330-21-6AKOS032962404CHEMBL1165504Cadin-4(14)-ene-6,10-diol (8CI)FS-9659IsocalamenediolisocalamediolCalamendiol(1S,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol1-Methyl-6-methylidene-4-(propan-2-yl)octahydronaphthalene-1,4a(2H)-diol30167-28-36b,10b-Cadinene-6,10-diol6beta,10beta-Cadinene-6,10-diolCHEBI:191443CalameonCalameoneDTXSID70952567AHNGXHRYFGQWSL-URLJDCLXSA-NQ67879946白菖BAI CHANGDrug SweetfIag

Cross References

Trusted external identifiers retained for this final record.

Cas
25330-21-6
Herb
HBIN009826HBIN030542HBIN019324HBIN030543
Npass
NPC179088NPC240050NPC130254
Tcmid
11299293933722
Tcmsp
MOL003560MOL008779MOL003553
Sym Map
SMIT05614SMIT05608SMIT24652
Tcm Id
7977
Pub Chem
123022401392067391230223918198291747826
Tcmbank
TCMBANKIN033867TCMBANKIN005707TCMBANKIN031567TCMBANKIN056210
Etcm Ingredient
IsocalamendiolCalamendiol
Itcmdb Generated
ITX-INGREDIENT-47AA2EB519F5ITX-INGREDIENT-8B85EF671172ITX-INGREDIENT-59F1A3B5B9A6ITX-INGREDIENT-BBF8B5F1D552

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45482
Jx
2.31883
Jy
2.36121
Bic
0.81329
Cic
0.63264
Phi
3.15744
Sic
0.84522
Log D
2.689
Sc 0
17
Sc 1
18
Sc 2
29
Type
Other ingredients
Alog P
2.689
Chi 0
12.8449
Chi 1
7.77151
Chi 2
8.32281
In Ch I
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1
Mol Wt
238.371
Pmi X
132.254
Cas Id
25330-21-6
Energy
8.73
Sc 3 C
12
Sc 3 P
38
Smiles
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O
Zagreb
94
Chi 3 C
2.58516
Chi 3 P
6.22727
Chi V 0
11.3691
Chi V 1
6.88553
Chi V 2
6.75562
Kappa 1
13.4321
Kappa 2
4.28061
Kappa 3
2.17174
Mol Log P
2.890800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.862
Chi 3 Ch
0
Dipole X
-0.20352
Dipole Y
0.48766
Dipole Z
0.377
Iac Mean
1.17475
In Ch Ikey
AHNGXHRYFGQWSL-BYNSBNAKSA-N
Is Chiral
0
Ob Score
57.62885657.6288562157.629
Suppress
0
Tcm Name
白菖
Admet Bbb
0.018
Chi V 3 C
1.6876
Chi V 3 P
5.08217
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
0.84747
Jurs Rncg
0.29799
Jurs Rncs
11.6223
Jurs Rpcg
0.47629
Jurs Rpcs
0
Jurs Rpsa
0.15252
Jurs Sasa
400.418
Jurs Tasa
339.344
Jurs Tpsa
61.0733
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
63.1388
Shadow Xz
37.2164
Shadow Yz
37.1529
Shadow Nu
1.90317
Tcm Name2
BAI CHANG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4360.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.64912
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
21.637
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
2.0603
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
4.05
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.145
Es Sum S Ch3
6.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-386.409
Jurs Dpsa 3
41.846
Jurs Fnsa 1
0.9825
Jurs Fnsa 2
-1.28464
Jurs Fnsa 3
-0.10421
Jurs Fpsa 1
0.01749
Jurs Fpsa 2
0.00283
Jurs Fpsa 3
0.00029
Jurs Pnsa 1
393.413
Jurs Pnsa 2
-514.389
Jurs Pnsa 3
-41.726
Jurs Ppsa 1
7.00426
Jurs Ppsa 3
0.12005
Jurs Wnsa 1
157.53
Jurs Wnsa 2
-205.971
Jurs Wnsa 3
-16.7078
Jurs Wpsa 1
2.80462
Jurs Wpsa 3
0.04807
Num Pi Bonds
0
Tcm Name En
Drug SweetfIag
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
4.246
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.773
Es Sum Sss Nh
0
Es Sum Ssss C
-1.439
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.689
Admet Ext Ppb
-1.63521
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
1.87677
Shadow Xyfrac
0.63782
Shadow Xzfrac
0.65521
Shadow Yzfrac
0.71428
Strain Energy
2.79
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
10.3971
Shadow Ylength
9.52107
Shadow Zlength
5.46304
Admet Bbb Level
1
Isomeric Smiles
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)O
Molecular Savol
360.448
Molecule Weight
238.41
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.4609
Admet Solubility
-2.773
Canonical Smiles
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O
Minimized Energy
5.94
Molecular Weight
238.190
Molecular Volume
225
Molecular Weight
238.37
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.957
Admet Ext Hepatotoxic
-4.21825
Admet Unknown Alog P98
0
Molecular Surface Area
276.75
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
0.206
Admet Ext Ppb Applicability#Md
7.7825
Fda Maximum Daily Dose (Fdamdd)
0.072
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4407
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
8.55691
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009449
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.678567
Quantitative Estimate Of Drug Likeness（Qed）
0.690