IngredientID 6361
(4r,5r,7s,8s,9s)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[ c]pyran-1-one
C10H16O4
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6361
- Core Entity Id
- 10249
- Source Entity Count
- 1
- Preferred Name
- (4r,5r,7s,8s,9s)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[ c]pyran-1-one
- Name En
- Pubchem Id
- 45096715
- Smiles Canonical
- CC1COC(=O)C2C1CC(C2CO)O
- Molecular Formula
- C10H16O4
- Molecular Weight
- 200.2340
- Inchikey
- STSJHYHSVQPPEC-BGKGJTHRSA-N
- Inchi
- InChI=1S/C10H16O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
- Isomeric Smiles
- C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2152
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4r,5r,7s,8s,9s)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[ c]pyran-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r,5r,7s,8s,9s)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[ c]pyran-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4r,5r,7s,8s,9s)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[ c]pyran-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010867
Npass
NPC129796
Tcmid
10207
Pub Chem
45096715
Tcmbank
TCMBANKIN013034
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
Mol Wt
200.234
Smiles
CC1COC(=O)C2C1CC(C2CO)O
Mol Log P
-0.2151999999999997
In Ch Ikey
STSJHYHSVQPPEC-BGKGJTHRSA-N
Num Hdonors
2
Drug Likeness
0.574
Num Hacceptors
4
Isomeric Smiles
C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O
Canonical Smiles
CC1COC(=O)C2C1CC(C2CO)O
Molecular Formula
C10H16O4
Molecular Formula
C10H16O4
Num Rotatable Bonds
1