ITCMDBv1
IngredientID 7508

6beta,8beta-dimethoxy-10beta-hydroxyeremophil-7(11)-en-12,8alpha-olide

C17H26O5

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7508
Core Entity Id
11527
Source Entity Count
1
Preferred Name
6beta,8beta-dimethoxy-10beta-hydroxyeremophil-7(11)-en-12,8alpha-olide
Name En
Pubchem Id
155319
Smiles Canonical
CC1CCCC2(C1(C(C3=C(C(=O)OC3(C2)OC)C)OC)C)O
Molecular Formula
C17H26O5
Molecular Weight
310.3900
Inchikey
YXGXDLSSHQUMKC-ROBJAKRVSA-N
Inchi
InChI=1S/C17H26O5/c1-10-7-6-8-16(19)9-17(21-5)12(11(2)14(18)22-17)13(20-4)15(10,16)3/h10,13,19H,6-9H2,1-5H3/t10-,13+,15-,16-,17-/m0/s1
Isomeric Smiles
C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)OC)C)OC)C)O
Cas Id
Ob Score
Mol Logp
2.1785
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7920
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
6-beta,8-beta-Dimethoxy-10-beta-hydroxyeremophil-7(11)-en-12,8-alpha-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6beta,8beta-dimethoxy-10beta-hydroxyeremophil-7(11)-en-12,8alpha-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6beta,8beta-dimethoxy-10beta-hydroxyeremophil-7(11)-en-12,8alpha-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo(f)(1)benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
69618-93-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
69618-93-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80142376
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80142376
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30219885
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30219885
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farformolide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farformolide B
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-, (4S,4aS,5S,8aS,9aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-, (4S,4aS,5S,8aS,9aS)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-beta,8-beta-Dimethoxy-10-beta-hydroxyeremophil-7(11)-en-12,8-alpha-olide(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo(f)(1)benzofuran-2-one(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one69618-93-5DTXCID80142376DTXSID30219885Farformolide BNaphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-, (4S,4aS,5S,8aS,9aS)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012247
Tcmid
6237
Pub Chem
155319
Etcm Ingredient
6-beta,8-beta-Dimethoxy-10-beta-hydroxyeremophil-7(11)-en-12,8-alpha-olide
Itcmdb Generated
ITX-INGREDIENT-1EDC62AF1115

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H26O5/c1-10-7-6-8-16(19)9-17(21-5)12(11(2)14(18)22-17)13(20-4)15(10,16)3/h10,13,19H,6-9H2,1-5H3/t10-,13+,15-,16-,17-/m0/s1
Mol Wt
310.39
Mol Log P
2.1785
In Ch Ikey
YXGXDLSSHQUMKC-ROBJAKRVSA-N
Num Hdonors
1
Drug Likeness
0.792
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)OC)C)OC)C)O
Canonical Smiles
CC1CCCC2(C1(C(C3=C(C(=O)OC3(C2)OC)C)OC)C)O
Herb Alias Names
Farformolide B69618-93-5(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-oneDTXSID30219885Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-, (4S,4aS,5S,8aS,9aS)-(4S,4aS,5S,8aS,9aS)-8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo(f)(1)benzofuran-2-oneDTXCID80142376
Molecular Weight
310.180
Molecular Formula
C17H26O5
Molecular Formula
C17H26O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.793