Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33698
- Core Entity Id
- 40652
- Source Entity Count
- 1
- Preferred Name
- Sphaelactone a
- Name En
- Pubchem Id
- 5321427
- Smiles Canonical
- CC1C2CC=C(CCC=C(C(C2OC1=O)O)C)CO
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- YXXIBSGMPXSYQJ-XHAQVNOJSA-N
- Inchi
- InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)6-7-12-10(2)15(18)19-14(12)13(9)17/h4,6,10,12-14,16-17H,3,5,7-8H2,1-2H3/b9-4?,11-6-/t10-,12+,13+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2C/C=C(/CCC=C([C@H]([C@@H]2OC1=O)O)C)\CO
- Cas Id
- Ob Score
- Mol Logp
- 1.5739
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sphaelactone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sphaelactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sphaelactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sphaelactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sphaelactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0IC
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-oneAC1NT0IC
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044498
Npass
NPC210267
Tcmid
20133
Sym Map
SMIT17772
Pub Chem
5321427
Tcmbank
TCMBANKIN001473
Etcm Ingredient
Sphaelactone A
Itcmdb Generated
ITX-INGREDIENT-70C90FD36208
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)6-7-12-10(2)15(18)19-14(12)13(9)17/h4,6,10,12-14,16-17H,3,5,7-8H2,1-2H3/b9-4?,11-6-/t10-,12+,13+,14+/m0/s1
Mol Wt
266.337
Smiles
CC1C2CC=C(CCC=C(C(C2OC1=O)O)C)CO
Mol Log P
1.5739
Version
v1,v2
In Ch Ikey
YXXIBSGMPXSYQJ-XHAQVNOJSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.558
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2C/C=C(/CCC=C([C@H]([C@@H]2OC1=O)O)C)\CO
Canonical Smiles
CC1C2CC=C(CCC=C(C(C2OC1=O)O)C)CO
Molecular Weight
266.150
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.589
Quantitative Estimate Of Drug Likeness（Qed）
0.558