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
- 36395
- Core Entity Id
- 43648
- Source Entity Count
- 1
- Preferred Name
- Versicolactone c
- Name En
- Pubchem Id
- 128455
- Smiles Canonical
- CC(=C)C1CCC2(C(CCC23C(C1OC3=O)O)O)C
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- ZWKJYFGQYZANRE-PDMNRUCYSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8(2)9-4-6-14(3)10(16)5-7-15(14)12(17)11(9)19-13(15)18/h9-12,16-17H,1,4-7H2,2-3H3/t9-,10+,11+,12?,14-,15-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC[C@@]2([C@H](CC[C@]23C([C@H]1OC3=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4062
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Versicolactone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Versicolactone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Versicolactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
versicolactone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,5S,8R,9S)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,5S,8R,9S)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
103963-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
103963-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3,9a-Methanocyclopent(c)oxocin-1-one, octahydro-7,10-dihydroxy-6a-methyl-4-(1-methylethenyl)-, (3S-(3alpha,4beta,6abeta,7beta,9aalpha,10R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3,9a-Methanocyclopent(c)oxocin-1-one, octahydro-7,10-dihydroxy-6a-methyl-4-(1-methylethenyl)-, (3S-(3alpha,4beta,6abeta,7beta,9aalpha,10R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,10-Dihydroxy-6a-methyl-4-(prop-1-en-2-yl)octahydro-1H-3,9a-methanocyclopenta[c]oxocin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,10-Dihydroxy-6a-methyl-4-(prop-1-en-2-yl)octahydro-1H-3,9a-methanocyclopenta[c]oxocin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80908696
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80908696
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,5S,8R,9S)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one103963-36-61H-3,9a-Methanocyclopent(c)oxocin-1-one, octahydro-7,10-dihydroxy-6a-methyl-4-(1-methylethenyl)-, (3S-(3alpha,4beta,6abeta,7beta,9aalpha,10R*))-7,10-Dihydroxy-6a-methyl-4-(prop-1-en-2-yl)octahydro-1H-3,9a-methanocyclopenta[c]oxocin-1-oneDTXSID80908696
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047860
Tcmid
22408
Pub Chem
1284553035875
Tcmbank
TCMBANKIN001023
Etcm Ingredient
Versicolactone C
Itcmdb Generated
ITX-INGREDIENT-2C6128ED4B02
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-8(2)9-4-6-14(3)10(16)5-7-15(14)12(17)11(9)19-13(15)18/h9-12,16-17H,1,4-7H2,2-3H3/t9-,10+,11+,12?,14-,15-/m1/s1
Mol Wt
266.337
Smiles
CC(=C)C1CCC2(C(CCC23C(C1OC3=O)O)O)C
Mol Log P
1.4062
In Ch Ikey
ZWKJYFGQYZANRE-PDMNRUCYSA-N
Num Hdonors
2
Drug Likeness
0.556
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@H]1CC[C@@]2([C@H](CC[C@]23C([C@H]1OC3=O)O)O)C
Canonical Smiles
CC(=C)C1CCC2(C(CCC23C(C1OC3=O)O)O)C
Herb Alias Names
103963-36-6(1R,4S,5S,8R,9S)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-oneDTXSID809086961H-3,9a-Methanocyclopent(c)oxocin-1-one, octahydro-7,10-dihydroxy-6a-methyl-4-(1-methylethenyl)-, (3S-(3alpha,4beta,6abeta,7beta,9aalpha,10R*))-7,10-Dihydroxy-6a-methyl-4-(prop-1-en-2-yl)octahydro-1H-3,9a-methanocyclopenta[c]oxocin-1-one
Molecular Weight
266.150
Molecular Weight
266.33 g/mol
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.501
Quantitative Estimate Of Drug Likeness（Qed）
0.556