ITCMDBv1
IngredientID 28311

Officinalicacid

C30H44O6

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28311
Core Entity Id
34655
Source Entity Count
1
Preferred Name
Officinalicacid
Name En
Pubchem Id
10577334
Smiles Canonical
CC1(CCCC2(C1CC(=O)C34C2C(=O)OC5(O3)CC6C(CCCC6(C(C5CC4)C(=O)O)C)(C)C)C)C
Molecular Formula
C30H44O6
Molecular Weight
500.6760
Inchikey
ODGNNLIOBJLXBP-KCXSSTEISA-N
Inchi
InChI=1S/C30H44O6/c1-25(2)10-8-13-28(6)18(25)15-20(31)29-14-9-17-21(23(32)33)27(5)12-7-11-26(3,4)19(27)16-30(17,36-29)35-24(34)22(28)29/h17-19,21-22H,7-16H2,1-6H3,(H,32,33)/t17-,18-,19-,21+,22+,27-,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC(=O)[C@]34[C@@H]2C(=O)O[C@@]5(O3)C[C@@H]6[C@](CCCC6(C)C)([C@H]([C@@H]5CC4)C(=O)O)C)(C)C
Cas Id
Ob Score
Mol Logp
5.7636
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.4600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Officinalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Officinalicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Officinalicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
officinalicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.0,.0,.0,.0,)pentacosane-9-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.0,.0,.0,.0,]pentacosane-9-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.01,10.03,8.013,22.016,21)pentacosane-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.01,10.03,8.013,22.016,21]pentacosane-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198471
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198471
Role
alias
Source
itcmdb_public
Preferred
No
Name
OFFICINALIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
OFFICINALIC ACID
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Officinalic acid(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.0,.0,.0,.0,)pentacosane-9-carboxylate(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.0,.0,.0,.0,]pentacosane-9-carboxylate(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.01,10.03,8.013,22.016,21)pentacosane-9-carboxylic acid(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.01,10.03,8.013,22.016,21]pentacosane-9-carboxylic acidCHEBI:198471

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037865
Npass
NPC241568
Tcmid
16003
Pub Chem
10577334
Tcmbank
TCMBANKIN018797
Etcm Ingredient
Officinalic acid
Itcmdb Generated
ITX-INGREDIENT-61F1968C8FEE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H44O6/c1-25(2)10-8-13-28(6)18(25)15-20(31)29-14-9-17-21(23(32)33)27(5)12-7-11-26(3,4)19(27)16-30(17,36-29)35-24(34)22(28)29/h17-19,21-22H,7-16H2,1-6H3,(H,32,33)/t17-,18-,19-,21+,22+,27-,28-,29+,30+/m0/s1
Mol Wt
500.6760000000004
Smiles
CC1(CCCC2(C1CC(=O)C34C2C(=O)OC5(O3)CC6C(CCCC6(C(C5CC4)C(=O)O)C)(C)C)C)C
Mol Log P
5.763600000000006
In Ch Ikey
ODGNNLIOBJLXBP-KCXSSTEISA-N
Num Hdonors
1
Drug Likeness
0.46
Num Hacceptors
5
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC(=O)[C@]34[C@@H]2C(=O)O[C@@]5(O3)C[C@@H]6[C@](CCCC6(C)C)([C@H]([C@@H]5CC4)C(=O)O)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CC(=O)C34C2C(=O)OC5(O3)CC6C(CCCC6(C(C5CC4)C(=O)O)C)(C)C)C)C
Herb Alias Names
OFFICINALIC ACID(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.01,10.03,8.013,22.016,21]pentacosane-9-carboxylic acid(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.0,.0,.0,.0,)pentacosane-9-carboxylate(1S,3S,8R,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-Hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.0,.0,.0,.0,]pentacosane-9-carboxylate(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo(11.11.1.01,10.03,8.013,22.016,21)pentacosane-9-carboxylic acidCHEBI:198471
Molecular Weight
500.310
Molecular Weight
500.7 g/mol
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.486
Quantitative Estimate Of Drug Likeness（Qed）
0.460