ITCMDBv1
IngredientID 6388

(4s,5s,6r)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one

C14H22O3

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

Scalar fields from the final ingredient record.

Ingredient Id
6388
Core Entity Id
10279
Source Entity Count
1
Preferred Name
(4s,5s,6r)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Name En
Pubchem Id
10082923
Smiles Canonical
CC(C)C1CCC(=O)C2=C1C(C(CC2)(C)O)O
Molecular Formula
C14H22O3
Molecular Weight
238.3270
Inchikey
SZSSWPDHIZIMCT-QCZZGDTMSA-N
Inchi
InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1
Isomeric Smiles
CC(C)[C@@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
Cas Id
363610-30-4
Ob Score
38.5110
Mol Logp
1.8238
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.7320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(4S,5S,6R)-5,6-Dihydroxy-4-Isopropyl-6-Methyl-2,3,4,5,7,8-Hexahydronaphthalen-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S,5S,6R)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s,5s,6r)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4s,5s,6r)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
363610-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
363610-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL304564
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL304564
Role
alias
Source
itcmdb_public
Preferred
No
Name
OXYPHYLLENODIOL A
Role
alias
Source
HERB_v2
Preferred
No
Name
OXYPHYLLENODIOL A
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15858372
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15858372
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyphyllenodiol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
益智仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHI REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharpleaf Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one363610-30-4CHEMBL304564OXYPHYLLENODIOL ASCHEMBL15858372益智仁YI ZHI RENSharpleaf Galangal

Cross References

Trusted external identifiers retained for this final record.

Cas
363610-30-4
Herb
HBIN010899HBIN038503
Npass
NPC110150
Tcmid
16451
Tcmsp
MOL009347
Sym Map
SMIT10490
Pub Chem
10082923
Tcmbank
TCMBANKIN016406TCMBANKIN041292
Etcm Ingredient
Oxyphyllenodiol A
Itcmdb Generated
ITX-INGREDIENT-EC7E34AC1473

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1
Mol Wt
238.327
Cas Id
363610-30-4
Mol Log P
1.8238
Version
v1,v2
In Ch Ikey
SZSSWPDHIZIMCT-QCZZGDTMSA-N
Ob Score
38.51138.51146138.51146147
Suppress
0
Tcm Name
益智仁
Tcm Name2
YI ZHI REN
Mol2 Path
/TCM_database/2007_3d_all/16462.mol2
Reference
4655
Num Hdonors
2
Tcm Name En
Sharpleaf Galangal
Drug Likeness
0.732
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
Molecule Weight
238.36
Canonical Smiles
CC(C)C1CCC(=O)C2=C1C(C(CC2)(C)O)O
Herb Alias Names
OXYPHYLLENODIOL A(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-oneCHEMBL304564SCHEMBL15858372363610-30-4
Molecular Weight
238.160
Molecular Weight
238.32
Molecular Formula
C14H22O3
Molecular Formula
C14H22O3
Molecular Formula
C14H22O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.122
Quantitative Estimate Of Drug Likeness（Qed）
0.760