ITCMDBv1
IngredientID 22147

Inflexinol

C24H34O7

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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: 1Ingredient: 1Target: 7Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22147
Core Entity Id
27801
Source Entity Count
1
Preferred Name
Inflexinol
Name En
Inflexinol
Pubchem Id
44421641
Smiles Canonical
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
Molecular Formula
C24H34O7
Molecular Weight
434.5290
Inchikey
ZMYDEPIDSFWDLQ-AZPRSEESSA-N
Inchi
InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
Cas Id
Ob Score
Mol Logp
2.1792
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Inflexinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inflexinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
inflexinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-8-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-8-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
82843-85-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
82843-85-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225258
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL225258
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-8-yl acetic acid(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-8-yl acetic acid82843-85-4CHEMBL225258[(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030157
Npass
NPC20479
Tcmid
11052
Pub Chem
44421641
Tcmbank
TCMBANKIN045927
Etcm Ingredient
Inflexinol
Itcmdb Generated
ITX-INGREDIENT-A3A967A8A4A1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1
Mol Wt
434.5290000000003
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
Mol Log P
2.1792
In Ch Ikey
ZMYDEPIDSFWDLQ-AZPRSEESSA-N
Mol2 Path
/TCM_database/2007_3d_all/11054.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.506
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
Herb Alias Names
((1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-8-yl acetic acid(1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-8-yl acetic acid[(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL22525882843-85-4
Molecular Weight
434.230
Molecular Weight
434.5 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.506