Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27813
- Core Entity Id
- 34098
- Source Entity Count
- 1
- Preferred Name
- Nomilinicacid
- Name En
- Pubchem Id
- 131751863
- Smiles Canonical
- CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C
- Molecular Formula
- C28H36O10
- Molecular Weight
- 532.5860
- Inchikey
- ZIKZPLSIAVHITA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)
- Isomeric Smiles
- CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2103
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nomilinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nomilinicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nomilinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nomilinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nomilinicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Acetoxy-1,2-dihydroobacunoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetoxy-1,2-dihydroobacunoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0(1),(1)?.0(2),?]pentadecan-6-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0(1),(1)?.0(2),?]pentadecan-6-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-acetyloxy-3-[11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-acetyloxy-3-[11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
35930-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
35930-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187498
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187498
Role
alias
Source
itcmdb_public
Preferred
No
Name
NOMILINIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
NOMILINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
nomilinic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nomilinic acid1-Acetoxy-1,2-dihydroobacunoic acid3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0(1),(1)?.0(2),?]pentadecan-6-yl]propanoic acid3-acetyloxy-3-[11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid35930-20-2CHEBI:187498
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037209
Tcmid
15647
Sym Map
SMIT16872
Tcm Id
20427
Pub Chem
131751863
Tcmbank
TCMBANKIN002491
Etcm Ingredient
Nomilinic acid
Itcmdb Generated
ITX-INGREDIENT-590CDA03BB34
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)
Mol Wt
532.5860000000002
Smiles
CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C
Mol Log P
3.210300000000001
Version
v1,v2
In Ch Ikey
ZIKZPLSIAVHITA-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.412
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C
Canonical Smiles
CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C
Herb Alias Names
1-Acetoxy-1,2-dihydroobacunoic acidNOMILINIC ACID35930-20-2CHEBI:1874983-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0(1),(1)?.0(2),?]pentadecan-6-yl]propanoic acid3-acetyloxy-3-[11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
Molecular Weight
532.230
Molecular Weight
532.6 g/mol
Molecular Formula
C28H36O10
Molecular Formula
C28H36O10
Molecular Formula
C28H36O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.591
Quantitative Estimate Of Drug Likeness（Qed）
0.412