ITCMDBv1
IngredientID 27083

Nagilactone c

C19H22O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Target: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27083
Core Entity Id
33290
Source Entity Count
1
Preferred Name
Nagilactone c
Name En
Pubchem Id
138113851
Smiles Canonical
CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
Molecular Formula
C19H22O7
Molecular Weight
362.3780
Inchikey
DGNOPGIIPQKNHD-RSKPZANQSA-N
Inchi
InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
Isomeric Smiles
CC(C)C1=C2[C@H]([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)O
Cas Id
Ob Score
Mol Logp
0.7577
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.5600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nagilactone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nagilactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nagilactone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nagilactone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-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
(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-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
24338-53-2
Role
alias
Source
HERB_v2
Preferred
No
Name
24338-53-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401019971
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401019971
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 117884
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 211500
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-117884
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC211500
Role
alias
Source
itcmdb_public
Preferred
No
Name
NagilactoneC
Role
alias
Source
HERB_v2
Preferred
No
Name
NagilactoneC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Podolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nagilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nagilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,10-Dihydroxy-1,6-dimethyl-12-propan-2-yl-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
BDBM50044557
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL176006
Role
alias
Source
HERB_v2
Preferred
No
Name
NAGILACTONE C (RICE UNIVERSITY)
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067922
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-211500
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neuro_000110
Role
alias
Source
HERB_v2
Preferred
No
Name
Podolactone B,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (7.beta.)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione24338-53-2DTXSID401019971NSC 117884NSC 211500NSC-117884NSC211500NagilactoneCPodolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-Nagilactone5,10-Dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dioneBDBM50044557CHEMBL176006NAGILACTONE C (RICE UNIVERSITY)NS00067922NSC-211500Neuro_000110Podolactone B,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (7.beta.)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036279HBIN036276
Tcmid
15223
Tcm Id
184472039923232243823229
Pub Chem
13811385172505319648
Tcmbank
TCMBANKIN024687TCMBANKIN011197
Etcm Ingredient
Nagilactone C
Itcmdb Generated
ITX-INGREDIENT-142251C68536

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
Mol Wt
362.3780000000001
Smiles
CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
Mol Log P
0.7577
In Ch Ikey
DGNOPGIIPQKNHD-RSKPZANQSA-N
Num Hdonors
2
Drug Likeness
0.56
Num Hacceptors
7
Isomeric Smiles
CC(C)C1=C2[C@H]([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)O
Canonical Smiles
CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
Herb Alias Names
24338-53-2NSC 117884NSC 211500DTXSID401019971NSC-117884(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dionePodolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-NagilactoneCNSC211500
Molecular Weight
362.140
Molecular Weight
362.4 g/mol
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.156
Quantitative Estimate Of Drug Likeness（Qed）
0.560