IngredientID 18820

Eudesobovatol a

C33H44O4

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: 9Ingredient: 1Links: 9

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18820
Core Entity Id: 24098
Source Entity Count: 1
Preferred Name: Eudesobovatol a
Name En
Pubchem Id: 442837
Smiles Canonical: CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C
Molecular Formula: C33H44O4
Molecular Weight: 504.7110
Inchikey: JKKWXFYURXPBFN-CLRSYFRZSA-N
Inchi: InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1
Isomeric Smiles: C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C
Cas Id
Ob Score
Mol Logp: 8.1564
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 9
Drug Likeness: 0.3380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Eudesobovatol A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eudesobovatol A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eudesobovatol a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eudesobovatol a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

eudesobovatol a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

125196-77-2

Role

alias

Source

HERB_v2

Preferred

Name

125196-77-2

Role

alias

Source

itcmdb_public

Preferred

Name

125196-77-2

Role

alias

Source

TCMBank

Preferred

Name

2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol

Role

alias

Source

TCMBank

Preferred

Name

2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DHK

Role

alias

Source

TCMBank

Preferred

Name

C10562

Role

alias

Source

itcmdb_public

Preferred

Name

C10562

Role

alias

Source

TCMBank

Preferred

Name

C10562

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:4915

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:4915

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:4915

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60331968

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60331968

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60331968

Role

alias

Source

TCMBank

Preferred

Name

Eudesobovatol A

Role

alias

Source

TCMBank

Preferred

Name

Q27106542

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106542

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4742784

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4742784

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4742784

Role

alias

Source

TCMBank

Preferred

Name

日本厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

RI BEN HOU PO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Whiteleaf Japanese Magnolia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

125196-77-22-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenolAC1L9DHKC10562CHEBI:4915DTXSID60331968Q27106542SCHEMBL4742784日本厚朴RI BEN HOU POWhiteleaf Japanese Magnolia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026059

Npass

NPC128457

Tcmid

7516

Sym Map

SMIT15352

Pub Chem

442837

Tcmbank

TCMBANKIN020291TCMBANKIN051282

Etcm Ingredient

Eudesobovatol A

Itcmdb Generated

ITX-INGREDIENT-ABAED3B09118ITX-INGREDIENT-5D39B6AF7DEE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1

Mol Wt

504.7110000000003

Smiles

CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C

Mol Log P

8.156400000000009

Version

v1,v2

In Ch Ikey

JKKWXFYURXPBFN-CLRSYFRZSA-N

Suppress

Tcm Name

日本厚朴

Tcm Name2

RI BEN HOU PO

Mol2 Path

/TCM_database/2003_3d_all/2968.mol2

Reference

658

Num Hdonors

Tcm Name En

Whiteleaf Japanese Magnolia

Drug Likeness

0.338

Num Hacceptors

Isomeric Smiles

C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C

Canonical Smiles

CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C

Herb Alias Names

125196-77-22-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenolC10562CHEBI:4915SCHEMBL4742784DTXSID60331968Q27106542

Molecular Weight

504.320

Molecular Weight

504.7 g/mol

Molecule Formula

C33H44O4

Molecular Formula

C33H44O4

Molecular Formula

C33H44O4

Molecular Formula

C33H44O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.912

Quantitative Estimate Of Drug Likeness（Qed）

0.338