ITCMDBv1
IngredientID 9645

Adenanthin

C26H34O9

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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: 1Reference: 3Target: 4Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9645
Core Entity Id
13888
Source Entity Count
1
Preferred Name
Adenanthin
Name En
Pubchem Id
15011073
Smiles Canonical
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Molecular Formula
C26H34O9
Molecular Weight
490.5490
Inchikey
WQVYSFSBBFDGRG-FYHXSELJSA-N
Inchi
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/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]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Cas Id
Ob Score
Mol Logp
1.9290
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Adenanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adenanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3S,4aR,6R,6aR,9S,11S,11aS,11bS)-3-hydroxy-4,4,11b-trimethyl-8-methylene-5,7-dioxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-1,6,11-triyl triacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4aR,6R,6aR,9S,11S,11aS,11bS)-3-hydroxy-4,4,11b-trimethyl-8-methylene-5,7-dioxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-1,6,11-triyl triacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-16-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-16-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
111917-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
111917-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenanthin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenanthin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513653
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513653
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2819
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2819
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-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,4aR,6R,6aR,9S,11S,11aS,11bS)-3-hydroxy-4,4,11b-trimethyl-8-methylene-5,7-dioxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-1,6,11-triyl triacetate(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-16-yl acetic acid(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-16-yl acetic acid111917-59-0Adenanthin ACHEMBL513653HY-N2819[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014672
Npass
NPC176949
Tcmid
605
Pub Chem
15011073
Tcmbank
TCMBANKIN036822
Etcm Ingredient
Adenanthin
Itcmdb Generated
ITX-INGREDIENT-D5A597F6F006

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
Mol Wt
490.5490000000004
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Mol Log P
1.928999999999999
In Ch Ikey
WQVYSFSBBFDGRG-FYHXSELJSA-N
Mol2 Path
/TCM_database/2007_3d_all/00605.mol2
Reference
4067, 4640
Num Hdonors
1
Drug Likeness
0.358
Num Hacceptors
9
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]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Herb Alias Names
111917-59-0Adenanthin A[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate(1S,3S,4aR,6R,6aR,9S,11S,11aS,11bS)-3-hydroxy-4,4,11b-trimethyl-8-methylene-5,7-dioxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-1,6,11-triyl triacetate((1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-16-yl acetic acid(1S,4R,6S,8R,9S,10S,11R,13R,16R)-8,11-Bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-16-yl acetic acidCHEMBL513653HY-N2819
Molecular Weight
490.220
Molecular Weight
490.5 g/mol
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.358