IngredientID 18948

Euphornin

C33H44O9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18948
Core Entity Id: 24240
Source Entity Count: 1
Preferred Name: Euphornin
Name En
Pubchem Id: 14489120
Smiles Canonical: CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)O
Molecular Formula: C33H44O9
Molecular Weight: 584.7060
Inchikey: BRVXVMOWTHQKHC-NHTJSLHDSA-N
Inchi: InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1
Isomeric Smiles: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O
Cas Id
Ob Score
Mol Logp: 4.9627
Num H Donors: 1
Num H Acceptors: 9
Num Rotatable Bonds: 5
Drug Likeness: 0.2900
Polar Surface Area: 125.0000
Molecular Volume: 411.0000
Alogp: 4.0000

Names

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

Name

Euphornin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Euphornin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Euphornin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Euphornin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

euphornin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

euphornin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1,2,3,4,5,8,9,10,11,13a-Decahydro-2,5,8,8,12-pentamethyl-3aH-cyclopentacyclododecene-1,3a,4,9,11-pentol 4,9,11-triacetate 1-benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1,2,3,4,5,8,9,10,11,13a-Decahydro-2,5,8,8,12-pentamethyl-3aH-cyclopentacyclododecene-1,3a,4,9,11-pentol 4,9,11-triacetate 1-benzoate

Role

alias

Source

HERB_v2

Preferred

Name

3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-

Role

alias

Source

HERB_v2

Preferred

Name

3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S-(1R*,2R*,3aS*,4R*,5R*,6E,9S*,11S*,12E,13aR*))-

Role

alias

Source

HERB_v2

Preferred

Name

3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S-(1R*,2R*,3aS*,4R*,5R*,6E,9S*,11S*,12E,13aR*))-

Role

alias

Source

itcmdb_public

Preferred

Name

80454-47-3

Role

alias

Source

HERB_v2

Preferred

Name

80454-47-3

Role

alias

Source

SymMap_v2

Preferred

Name

80454-47-3

Role

alias

Source

TCMBank

Preferred

Name

80454-47-3

Role

alias

Source

itcmdb_public

Preferred

Name

C19991

Role

alias

Source

SymMap_v2

Preferred

Name

C19991

Role

alias

Source

TCMBank

Preferred

Name

DA-53070

Role

alias

Source

itcmdb_public

Preferred

Name

DA-53070

Role

alias

Source

HERB_v2

Preferred

Name

Euphornin

Role

alias

Source

TCMBank

Preferred

Name

Euphornin

Role

alias

Source

SymMap_v2

Preferred

Name

[(1R,2S,3S,4Z,7R,9R,10Z,12S,13S,14S)-2,7,9-triacetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2S,3S,4Z,7R,9R,10Z,12S,13S,14S)-2,7,9-triacetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1,2,3,4,5,8,9,10,11,13a-Decahydro-2,5,8,8,12-pentamethyl-3aH-cyclopentacyclododecene-1,3a,4,9,11-pentol 4,9,11-triacetate 1-benzoate3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S-(1R*,2R*,3aS*,4R*,5R*,6E,9S*,11S*,12E,13aR*))-80454-47-3C19991DA-53070[(1R,2S,3S,4Z,7R,9R,10Z,12S,13S,14S)-2,7,9-triacetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026198

Npass

NPC88931

Tcmid

23582

Sym Map

SMIT01812

Tcm Id

4420

Pub Chem

14489120569281456440619

Tcmbank

TCMBANKIN040841

Etcm Ingredient

euphornin

Itcmdb Generated

ITX-INGREDIENT-290B6EBCCD03

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1

Mol Wt

584.7060000000004

Smiles

CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)O

37 Flag

C Count

Mol Log P

4.962700000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BRVXVMOWTHQKHC-NHTJSLHDSA-N

Suppress

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽漆/Structure/3D/euphornin.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.29

Num Hacceptors

Isomeric Smiles

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O

Num H Acceptors

Canonical Smiles

CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)O

Herb Alias Names

80454-47-3[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate[(1R,2S,3S,4Z,7R,9R,10Z,12S,13S,14S)-2,7,9-triacetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoateDA-53070(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1,2,3,4,5,8,9,10,11,13a-Decahydro-2,5,8,8,12-pentamethyl-3aH-cyclopentacyclododecene-1,3a,4,9,11-pentol 4,9,11-triacetate 1-benzoate3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-3aH-Cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S-(1R*,2R*,3aS*,4R*,5R*,6E,9S*,11S*,12E,13aR*))-

Molecular Weight

584.300

Molecular Volume

411

Molecular Weight

584.7 g/mol

Molecule Formula

C33H44O9

Molecular Formula

C33H44O9

Molecular Formula

C33H44O9

Molecular Formula

C33H44O9

Num Rotatable Bonds

Molecular Polar Surface Area

125

Fda Maximum Daily Dose (Fdamdd)

0.034

Quantitative Estimate Of Drug Likeness（Qed）

0.290