IngredientID 35007

Tetraneurin a

C17H22O6

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: 10Ingredient: 1Target: 1Links: 11

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35007
Core Entity Id: 42097
Source Entity Count: 1
Preferred Name: Tetraneurin a
Name En
Pubchem Id: 174868
Smiles Canonical: CC(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C
Molecular Formula: C17H22O6
Molecular Weight: 322.3570
Inchikey: DKYQYDPTWYXAFT-BEANVFONSA-N
Inchi: InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1
Isomeric Smiles: CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C
Cas Id: 22621-72-3
Ob Score: 35.3989
Mol Logp: 1.1576
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.6060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tetraneurin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tetraneurin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tetraneurin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tetraneurin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tetraneurin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

菊科

Role

TCM_name

Source

TCMBank

Preferred

Name

family Asteraceae spp. (Asteraceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

22621-72-3

Role

alias

Source

itcmdb_public

Preferred

Name

22621-72-3

Role

alias

Source

HERB_v2

Preferred

Name

22621-72-3

Role

alias

Source

TCMBank

Preferred

Name

AC1L5BPC

Role

alias

Source

HERB_v2

Preferred

Name

AC1L5BPC

Role

alias

Source

TCMBank

Preferred

Name

AC1L5BPC

Role

alias

Source

itcmdb_public

Preferred

Name

C09559

Role

alias

Source

itcmdb_public

Preferred

Name

C09559

Role

alias

Source

TCMBank

Preferred

Name

C09559

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9498

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9498

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9498

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL374816

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL374816

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL374816

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40177144

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40177144

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40177144

Role

alias

Source

HERB_v2

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-2,9-diketo-9a-methyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[7,8-d]furan-6-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

tetraneurin-A

Role

alias

Source

HERB_v2

Preferred

Name

tetraneurin-A

Role

alias

Source

itcmdb_public

Preferred

Name

tetraneurin-A

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

菊科family Asteraceae spp. (Asteraceae)22621-72-3AC1L5BPCC09559CHEBI:9498CHEMBL374816DTXSID40177144[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl acetate[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl acetate[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl ethanoateacetic acid [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-2,9-diketo-9a-methyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[7,8-d]furan-6-yl]methyl esteracetic acid [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-6-yl]methyl estertetraneurin-A

Cross References

Trusted external identifiers retained for this final record.

Cas

22621-72-3

Herb

HBIN046111

Npass

NPC931

Tcmid

21191

Tcmsp

MOL002333

Sym Map

SMIT04595SMIT17923

Pub Chem

174868

Tcmbank

TCMBANKIN049229

Etcm Ingredient

Tetraneurin A

Itcmdb Generated

ITX-INGREDIENT-F17D8B2A9F4A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1

Mol Wt

322.3570000000001

Cas Id

22621-72-3

Mol Log P

1.1576

Version

v1,v2

In Ch Ikey

DKYQYDPTWYXAFT-BEANVFONSA-N

Ob Score

35.39891935.3989190135.399

Suppress

Tcm Name

菊科

Tcm Name2

family Asteraceae spp. (Asteraceae)

Mol2 Path

/TCM_database/2007_3d_all/21207.mol2

Reference

658

Num Hdonors

Drug Likeness

0.606

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C

Molecule Weight

322.39

Canonical Smiles

CC(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C

Herb Alias Names

22621-72-3tetraneurin-A[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetateCHEBI:9498CHEMBL374816DTXSID40177144C09559[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetateAC1L5BPC

Molecular Weight

322.140

Molecular Weight

322.35

Molecular Formula

C17H22O6

Molecular Formula

C17H22O6

Num Rotatable Bonds

Link Ingredient Id

4595.0

Fda Maximum Daily Dose (Fdamdd)

0.524

Quantitative Estimate Of Drug Likeness（Qed）

0.606