ITCMDBv1
IngredientID 27084

Nagilactone d

C18H20O6

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27084
Core Entity Id
33292
Source Entity Count
1
Preferred Name
Nagilactone d
Name En
Pubchem Id
3084330
Smiles Canonical
CCC1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Molecular Formula
C18H20O6
Molecular Weight
332.3520
Inchikey
UEZYUDAMQBJVJP-CQVMLLNQSA-N
Inchi
InChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10-,12-,13-,14+,15-,17-,18-/m1/s1
Isomeric Smiles
CCC1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Cas Id
Ob Score
Mol Logp
0.7058
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.6020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nagilactone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nagilactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nagilactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nagilactone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
19891-53-3
Role
alias
Source
HERB_v2
Preferred
No
Name
19891-53-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1a.2.2a.4a.4b.5.9b.9c-octahydro-2-hydroxy-2,9-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1a.2.2a.4a.4b.5.9b.9c-octahydro-2-hydroxy-2,9-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha-hydroxy-2abeta,9balpha-dimethyl-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha-hydroxy-2abeta,9balpha-dimethyl-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4217857
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4217857
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9096159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9096159
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60173668
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60173668
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podolactone B, 7,8-deepoxy-8,14-didehydro-15-de(hydroxymethyl)-15-deoxy-, (1alpha,2alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Podolactone B, 7,8-deepoxy-8,14-didehydro-15-de(hydroxymethyl)-15-deoxy-, (1alpha,2alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dione(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione19891-53-33H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1a.2.2a.4a.4b.5.9b.9c-octahydro-2-hydroxy-2,9-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha-hydroxy-2abeta,9balpha-dimethyl-, (+)-CHEMBL4217857DTXCID9096159DTXSID60173668Podolactone B, 7,8-deepoxy-8,14-didehydro-15-de(hydroxymethyl)-15-deoxy-, (1alpha,2alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036280
Npass
NPC478204
Tcmid
15224
Tcm Id
232332437
Pub Chem
3084330
Tcmbank
TCMBANKIN003041
Etcm Ingredient
Nagilactone D
Itcmdb Generated
ITX-INGREDIENT-54F5DA9E9C62

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10-,12-,13-,14+,15-,17-,18-/m1/s1
Mol Wt
332.3520000000001
Smiles
CCC1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Mol Log P
0.7058000000000002
In Ch Ikey
UEZYUDAMQBJVJP-CQVMLLNQSA-N
Num Hdonors
1
Drug Likeness
0.602
Num Hacceptors
6
Isomeric Smiles
CCC1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Canonical Smiles
CCC1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Herb Alias Names
19891-53-3DTXSID60173668Podolactone B, 7,8-deepoxy-8,14-didehydro-15-de(hydroxymethyl)-15-deoxy-, (1alpha,2alpha)-3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1a.2.2a.4a.4b.5.9b.9c-octahydro-2-hydroxy-2,9-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha-hydroxy-2abeta,9balpha-dimethyl-, (+)-(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dione(1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dioneCHEMBL4217857DTXCID9096159
Molecular Weight
332.130
Molecular Weight
332.3 g/mol
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.464
Quantitative Estimate Of Drug Likeness（Qed）
0.602