IngredientID 35966

Tuberostemonone

C22H31NO6

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: 2Ingredient: 1Target: 5Links: 7

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35966
Core Entity Id: 43166
Source Entity Count: 1
Preferred Name: Tuberostemonone
Name En
Pubchem Id: 6426912
Smiles Canonical: CCC1C2CCCCN(C2=O)C(CC(=O)C3C1OC(=O)C3C)C4CC(C(=O)O4)C
Molecular Formula: C22H31NO6
Molecular Weight: 405.4910
Inchikey: CHQGOWAOLJKTQX-NNCXNHCTSA-N
Inchi: InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1
Isomeric Smiles: CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]3[C@H]1OC(=O)[C@H]3C)[C@@H]4C[C@@H](C(=O)O4)C
Cas Id: 134822-46-1
Ob Score: 14.7809
Mol Logp: 2.1120
Num H Donors: 0
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.6540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tuberostemonone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tuberostemonone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tuberostemonone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

tuberostemonone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tuberostemonone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-4-oxa-11-azatricyclo(9.4.1.03,7)hexadecane-5,8,16-trione

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione

Role

alias

Source

itcmdb_public

Preferred

Name

134822-46-1

Role

alias

Source

itcmdb_public

Preferred

Name

134822-46-1

Role

alias

Source

HERB_v2

Preferred

Name

4H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-

Role

alias

Source

TCMBank

Preferred

Name

CHQGOWAOLJKTQX-NNCXNHCTSA-N

Role

alias

Source

TCMBank

Preferred

Name

Tuberostemonone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-4-oxa-11-azatricyclo(9.4.1.03,7)hexadecane-5,8,16-trione(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione134822-46-14H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-CHQGOWAOLJKTQX-NNCXNHCTSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas

134822-46-1

Herb

HBIN047323

Npass

NPC247643

Tcmid

22073

Tcmsp

MOL009370

Sym Map

SMIT00757

Tcm Id

24162

Pub Chem

6426912

Tcmbank

TCMBANKIN029039

Etcm Ingredient

tuberostemonone

Itcmdb Generated

ITX-INGREDIENT-07CC787EB809

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1

Mol Wt

405.4910000000002

Cas Id

134822-46-1

Smiles

CCC1C2CCCCN(C2=O)C(CC(=O)C3C1OC(=O)C3C)C4CC(C(=O)O4)C

Mol Log P

2.112

Version

v1,v2

In Ch Ikey

CHQGOWAOLJKTQX-NNCXNHCTSA-N

Ob Score

14.7808714.7808700914.781

Suppress

Num Hdonors

Drug Likeness

0.654

Num Hacceptors

Isomeric Smiles

CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]3[C@H]1OC(=O)[C@H]3C)[C@@H]4C[C@@H](C(=O)O4)C

Molecule Weight

405.54

Canonical Smiles

CCC1C2CCCCN(C2=O)C(CC(=O)C3C1OC(=O)C3C)C4CC(C(=O)O4)C

Herb Alias Names

4H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-4-oxa-11-azatricyclo(9.4.1.03,7)hexadecane-5,8,16-trione(1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione4H-7,12-Methanofuro(3,2-e)azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-((2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3S,3aS,6S,7R,12S,13R,13aS)-134822-46-1

Molecular Weight

405.220

Molecular Weight

405.48

Molecule Formula

C22H31NO6

Molecular Formula

C22H31NO6

Molecular Formula

C22H31NO6

Molecular Formula

C22H31NO6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.929

Quantitative Estimate Of Drug Likeness（Qed）

0.733