ITCMDBv1
IngredientID 5831

(4ar,7r,8r)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one

C12H18O3

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Herb: 2Ingredient: 1Target: 6Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5831
Core Entity Id
9669
Source Entity Count
1
Preferred Name
(4ar,7r,8r)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one
Name En
Pubchem Id
10262534
Smiles Canonical
CC12CCC(C(C1=CC(=O)CC2)(C)O)O
Molecular Formula
C12H18O3
Molecular Weight
210.2730
Inchikey
ORLGUEREMYIFNG-GRYCIOLGSA-N
Inchi
InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1
Isomeric Smiles
C[C@]12CC[C@H]([C@](C1=CC(=O)CC2)(C)O)O
Cas Id
363610-34-8
Ob Score
45.1720
Mol Logp
1.1877
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(4Ar,7R,8R)-7,8-Dihydroxy-4A,8-Dimethyl-4,5,6,7-Tetrahydro-3H-Naphthalen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4ar,7r,8r)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4ar,7r,8r)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
363610-34-8
Role
alias
Source
HERB_v2
Preferred
No
Name
363610-34-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962799
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962799
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL71537
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL71537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159186
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0159186
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56523
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56523
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9297
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9297
Role
alias
Source
itcmdb_public
Preferred
No
Name
OXYPHYLLENONE A
Role
alias
Source
itcmdb_public
Preferred
No
Name
OXYPHYLLENONE A
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyphyllenone 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
Name
Oxyphyllenone B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxyphyllenone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,7R,8S)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
363610-36-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL70556
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxyphyllenone b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI)363610-34-8AKOS032962799CHEMBL71537CS-0159186DA-56523HY-N9297OXYPHYLLENONE A益智仁YI ZHI RENSharpleaf GalangalOxyphyllenone B(4aR,7R,8S)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one363610-36-0CHEMBL70556

Cross References

Trusted external identifiers retained for this final record.

Cas
363610-34-8363610-36-0
Herb
HBIN010233HBIN038505HBIN038506
Npass
NPC169941NPC251475
Tcmid
1645316454
Tcmsp
MOL009349MOL009350
Sym Map
SMIT10492SMIT10493
Pub Chem
1026253444310512
Tcmbank
TCMBANKIN019558TCMBANKIN042313TCMBANKIN040452
Etcm Ingredient
(4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-oneOxyphyllenone AOxyphyllenone B
Itcmdb Generated
ITX-INGREDIENT-BA770EBAFD58ITX-INGREDIENT-619EE4CE4130ITX-INGREDIENT-4493AE726CCB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1
Mol Wt
210.273
Cas Id
363610-34-8
Mol Log P
1.1877
Version
v1,v2
In Ch Ikey
ORLGUEREMYIFNG-GRYCIOLGSA-N
Ob Score
45.17245.1720707845.172071
Suppress
0
Tcm Name
益智仁
Tcm Name2
YI ZHI REN
Mol2 Path
/TCM_database/2007_3d_all/16464.mol2
Reference
4655
Num Hdonors
2
Tcm Name En
Sharpleaf Galangal
Drug Likeness
0.631
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H]([C@](C1=CC(=O)CC2)(C)O)O
Molecule Weight
210.3
Canonical Smiles
CC12CCC(C(C1=CC(=O)CC2)(C)O)O
Herb Alias Names
OXYPHYLLENONE A363610-34-8CHEMBL71537HY-N9297AKOS032962799DA-56523CS-01591862(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI)
Molecular Weight
210.130
Molecular Weight
210.27
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.260
Quantitative Estimate Of Drug Likeness（Qed）
0.631