Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27589
- Core Entity Id
- 33851
- Source Entity Count
- 1
- Preferred Name
- Nigakilactone k
- Name En
- Pubchem Id
- 12313357
- Smiles Canonical
- CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4=CC(=O)O3)(C)O)OC)O)C)C)OC
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- SNMPZKRDNBYWNT-WFIBXBHZSA-N
- Inchi
- InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/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@H]([C@@](C4=CC(=O)O3)(C)O)OC)O)C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.3765
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigakilactone K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nigakilactone K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nigakilactone k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigakilactone k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nigakilactone k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
C17033
Role
alias
Source
HERB_v2
Preferred
No
Name
C17033
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80875
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151374
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151374
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dioneC17033CHEBI:80875Q27151374
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036937
Npass
NPC175153
Tcmid
15547
Sym Map
SMIT25721
Tcm Id
2305
Pub Chem
12313357
Tcmbank
TCMBANKIN024230
Etcm Ingredient
Nigakilactone K
Itcmdb Generated
ITX-INGREDIENT-09B7B55C5FBAITX-INGREDIENT-A6A0AFDDF4DB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1
Mol Wt
406.4750000000002
Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4=CC(=O)O3)(C)O)OC)O)C)C)OC
Mol Log P
1.3765
Version
v2
In Ch Ikey
SNMPZKRDNBYWNT-WFIBXBHZSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.668
Num Hacceptors
7
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@H]([C@@](C4=CC(=O)O3)(C)O)OC)O)C)C)OC
Canonical Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4=CC(=O)O3)(C)O)OC)O)C)C)OC
Herb Alias Names
CHEBI:80875C17033Q27151374(1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dione
Molecular Weight
390.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.532
Quantitative Estimate Of Drug Likeness（Qed）
0.729