Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12905
- Core Entity Id
- 17514
- Source Entity Count
- 1
- Preferred Name
- Boonein
- Name En
- Pubchem Id
- 17747980
- Smiles Canonical
- CC1C(CC2C1C(=O)OCC2)O
- Molecular Formula
- C9H14O3
- Molecular Weight
- 170.2080
- Inchikey
- WJMOFJJTTHNUOH-DKXJUACHSA-N
- Inchi
- InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5664
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boonein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Boonein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Boonein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
boonein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
85502-19-8
Role
alias
Source
HERB_v2
Preferred
No
Name
85502-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601045528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601045528
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL423461
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL423461
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WC2BAD993T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WC2BAD993T
Role
alias
Source
itcmdb_public
Preferred
No
Name
WC2BAD993T
Role
alias
Source
HERB_v2
Preferred
No
Name
WC2BAD993T
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one(4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one85502-19-8Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-DTXSID601045528SCHEMBL423461UNII-WC2BAD993TWC2BAD993T
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018722
Npass
NPC117847
Tcmid
2546
Pub Chem
17747980
Tcmbank
TCMBANKIN048771
Etcm Ingredient
Boonein
Itcmdb Generated
ITX-INGREDIENT-8854E4E8BC81
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1
Mol Wt
170.208
Smiles
CC1C(CC2C1C(=O)OCC2)O
Mol Log P
0.5664
In Ch Ikey
WJMOFJJTTHNUOH-DKXJUACHSA-N
Mol2 Path
/TCM_database/2007_3d_all/02546.mol2
Reference
2528
Num Hdonors
1
Drug Likeness
0.54
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O
Canonical Smiles
CC1C(CC2C1C(=O)OCC2)O
Herb Alias Names
WC2BAD993T85502-19-8UNII-WC2BAD993T(4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-oneCyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one(4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-oneSCHEMBL423461DTXSID601045528
Molecular Weight
170.090
Molecular Weight
170.21 g/mol
Molecular Formula
C9H14O3
Molecular Formula
C9H14O3
Molecular Formula
C9H14O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.115
Quantitative Estimate Of Drug Likeness（Qed）
0.540