ITCMDBv1
IngredientID 15460

Proximadiol

C15H28O2

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Herb: 4Ingredient: 1Target: 4Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15460
Core Entity Id
20351
Source Entity Count
1
Preferred Name
Proximadiol
Name En
Pubchem Id
165258
Smiles Canonical
CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
Molecular Formula
C15H28O2
Molecular Weight
240.3870
Inchikey
LKKDASYGWYYFIK-QHSBEEBCSA-N
Inchi
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O
Cas Id
4666-84-6
Ob Score
36.7096
Mol Logp
3.1148
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Proximadiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cryptomeridiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptomeridiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proximadiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proximadiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Proximadiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proximadiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cryptomeridiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aR,7R,8aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4aR,7R,8aR)-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-decalinol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, decahydro-8-hydroxy-alpha,alpha,4a,8-tetramethyl-, (2R-(2alpha,4aalpha,8beta,8abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
4666-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4666-84-6
Role
alias
Source
TCMBank
Preferred
No
Name
4666-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
55353-16-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67796
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67796
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptomeridiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptomeridiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
J13.424D
Role
alias
Source
HERB_v2
Preferred
No
Name
J13.424D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proximadiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Proximadiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Selinane-4.alpha.,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Selinane-4.alpha.,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Y2KBV9FZ9M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y2KBV9FZ9M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y2KBV9FZ9M
Role
alias
Source
HERB_v2
Preferred
No
Name
Y2KBV9FZ9M
Role
alias
Source
itcmdb_public
Preferred
No
Name
proximadiol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cryptomeridiol(1R,4aR,7R,8aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol(1R,4aR,7R,8aR)-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-decalinol(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol2-Naphthalenemethanol, decahydro-8-hydroxy-alpha,alpha,4a,8-tetramethyl-, (2R-(2alpha,4aalpha,8beta,8abeta))-4666-84-655353-16-7CHEBI:67796J13.424DSelina-4,7-diolSelinane-4.alpha.,11-diolUNII-Y2KBV9FZ9MY2KBV9FZ9M

Cross References

Trusted external identifiers retained for this final record.

Cas
4666-84-6
Herb
HBIN021784HBIN040959
Npass
NPC243738NPC36002
Tcmid
376274282
Tcmsp
MOL005743
Sym Map
SMIT07457
Pub Chem
16525870698175
Tcmbank
TCMBANKIN017219TCMBANKIN045142

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
Mol Wt
240.387
Smiles
CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
Mol Log P
3.114800000000002
Version
v1,v2
In Ch Ikey
LKKDASYGWYYFIK-QHSBEEBCSA-N
Ob Score
36.70962936.7096293936.71
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04283.mol2
Reference
4092
Num Hdonors
2
Drug Likeness
0.739
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O
Molecule Weight
240.43
Canonical Smiles
CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
Herb Alias Names
Proximadiol4666-84-6Selina-4,7-diolUNII-Y2KBV9FZ9MY2KBV9FZ9M(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-olSelinane-4.alpha.,11-diolCHEBI:67796J13.424D
Molecular Weight
240.38240.38 g/mol
Molecular Formula
C15H28O2
Molecular Formula
C15H28O2
Num Rotatable Bonds
1