Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17153
- Core Entity Id
- 22236
- Source Entity Count
- 1
- Preferred Name
- Dihydroisoalantolactone
- Name En
- Pubchem Id
- 6451323
- Smiles Canonical
- CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- YYJRTJYCOMIDIC-GGAZOKNXSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3205
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroisoalantolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroisoalantolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroisoalantolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroisoalantolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroisoalantolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo(f)(1)benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
11,13-Dihydroisoalantolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
11,13-Dihydroisoalantolactone
Role
alias
Source
TCMBank
Preferred
No
Name
11,13-Dihydroisoalantolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1856-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1856-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1856-58-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O535W
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL486423
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486423
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486423
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60939983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60939983
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroisoalantolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo(f)(1)benzofuran-2-one(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one11,13-Dihydroisoalantolactone1856-58-2AC1O535WCHEMBL486423DTXSID60939983Decahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023898
Tcmid
5647
Sym Map
SMIT15076
Tcm Id
224134887
Pub Chem
64513236572504
Tcmbank
TCMBANKIN019175
Etcm Ingredient
Dihydroisoalantolactone
Itcmdb Generated
ITX-INGREDIENT-75A26A7650EB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1
Mol Wt
234.339
Smiles
CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
Mol Log P
3.320500000000002
Version
v1,v2
In Ch Ikey
YYJRTJYCOMIDIC-GGAZOKNXSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.475
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C
Canonical Smiles
CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
Herb Alias Names
1856-58-211,13-Dihydroisoalantolactone(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-oneDecahydro-3,8a-dimethyl-5-methylenenaphtho(2,3-b)furan-2(3H)-one (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-Naphtho(2,3-b)furan-2(3H)-one, decahydro-3,8a-dimethyl-5-methylene-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one(3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo(f)(1)benzofuran-2-oneCHEMBL486423DTXSID60939983
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecule Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.475