Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27585
- Core Entity Id
- 33847
- Source Entity Count
- 1
- Preferred Name
- Nigakilactone g
- Name En
- Pubchem Id
- 185611
- Smiles Canonical
- CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
- Molecular Formula
- C26H34O8
- Molecular Weight
- 474.5500
- Inchikey
- BIJFTRIMTHYJOV-QRWZCSJESA-N
- Inchi
- InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)O)C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.2190
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigakilactone G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nigakilactone G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nigakilactone g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigakilactone g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nigakilactone g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Hydroxy-2-methoxy-13-(5-oxooxolane-3-carbonyl)picras-2-ene-1,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Hydroxy-2-methoxy-13-(5-oxooxolane-3-carbonyl)picras-2-ene-1,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
27368-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
27368-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C17049
Role
alias
Source
HERB_v2
Preferred
No
Name
C17049
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80889
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80889
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40950070
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40950070
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigakilacton G
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigakilacton G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151385
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151385
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione11-Hydroxy-2-methoxy-13-(5-oxooxolane-3-carbonyl)picras-2-ene-1,16-dione27368-79-2C17049CHEBI:80889DTXSID40950070Nigakilacton GPicrasin AQ27151385
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036933
Tcmid
15543
Sym Map
SMIT25717
Tcm Id
2309
Pub Chem
185611624884
Tcmbank
TCMBANKIN020307
Etcm Ingredient
Nigakilactone G
Itcmdb Generated
ITX-INGREDIENT-7EF5DA11605DITX-INGREDIENT-F1943910652F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1
Mol Wt
474.5500000000003
Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
Mol Log P
2.218999999999999
Version
v2
In Ch Ikey
BIJFTRIMTHYJOV-QRWZCSJESA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.619
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)O)C)C)OC
Canonical Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
Herb Alias Names
Picrasin A27368-79-2(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dioneNigakilacton GCHEBI:80889DTXSID40950070C17049Q2715138511-Hydroxy-2-methoxy-13-(5-oxooxolane-3-carbonyl)picras-2-ene-1,16-dione
Molecular Weight
474.230
Molecular Weight
474.5 g/mol
Molecular Formula
C26H34O8
Molecular Formula
C26H34O8
Molecular Formula
C26H34O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.571