ITCMDBv1
IngredientID 9125

(9as,9br)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4h-azuleno[5,4-d]furan-2-one

C15H18O2

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Herb: 2Ingredient: 1Target: 8Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9125
Core Entity Id
13309
Source Entity Count
1
Preferred Name
(9as,9br)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4h-azuleno[5,4-d]furan-2-one
Name En
Pubchem Id
11117870
Smiles Canonical
CC1=C2CC=C(C2C3C(=C(C(=O)O3)C)CC1)C
Molecular Formula
C15H18O2
Molecular Weight
230.3070
Inchikey
FRPSUTLKKACGJQ-KBPBESRZSA-N
Inchi
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,13-14H,4,6-7H2,1-3H3/t13-,14-/m0/s1
Isomeric Smiles
CC1=C2CC=C([C@@H]2[C@@H]3C(=C(C(=O)O3)C)CC1)C
Cas Id
Ob Score
60.4199
Mol Logp
3.3048
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(9As,9Br)-3,6,9-Trimethyl-5,7,9A,9B-Tetrahydro-4H-Azuleno[5,4-D]Furan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(9As,9Br)-3,6,9-Trimethyl-5,7,9A,9B-Tetrahydro-4H-Azuleno[5,4-D]Furan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[5,4-d]furan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[5,4-d]furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9as,9br)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4h-azuleno[5,4-d]furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(9as,9br)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4h-azuleno[5,4-d]furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinodielide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sinodielide b
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Sinodielide b

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014065HBIN044101
Npass
NPC55157
Tcmid
19932
Tcmsp
MOL013085
Sym Map
SMIT13783
Pub Chem
1111787085405155
Tcmbank
TCMBANKIN018220TCMBANKIN046489
Etcm Ingredient
(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[5,4-d]furan-2-one
Itcmdb Generated
ITX-INGREDIENT-50E54908BC38

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,13-14H,4,6-7H2,1-3H3/t13-,14-/m0/s1
Mol Wt
230.3069999999999
Smiles
CC1=C2CC=C(C2C3C(=C(C(=O)O3)C)CC1)C
Mol Log P
3.304800000000002
Version
v1,v2
In Ch Ikey
FRPSUTLKKACGJQ-KBPBESRZSA-N
Ob Score
60.419899760.419960.42
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19948.mol2
Reference
4305, 5470
Num Hdonors
0
Drug Likeness
0.471
Num Hacceptors
2
Isomeric Smiles
CC1=C2CC=C([C@@H]2[C@@H]3C(=C(C(=O)O3)C)CC1)C
Molecule Weight
230.33
Canonical Smiles
CC1=C2CC=C(C2C3C(=C(C(=O)O3)C)CC1)C
Molecular Weight
230.130
Molecular Weight
230.33
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.684