IngredientID 39872

[(1r,2s,3s,4e,7r,9r,10e,12s,13s,14s)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate

C31H42O8

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39872
Core Entity Id: 77211
Source Entity Count: 1
Preferred Name: [(1r,2s,3s,4e,7r,9r,10e,12s,13s,14s)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate
Name En
Pubchem Id: 21771753
Smiles Canonical: CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)O)OC(=O)C)C)O
Molecular Formula: C31H42O8
Molecular Weight: 542.6690
Inchikey: STETZDTWJFKIHV-OWVGVDTNSA-N
Inchi: InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/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)O)OC(=O)C)\C)O
Cas Id: 90052-87-2
Ob Score: 7.9206
Mol Logp: 4.3919
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.3270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

[(1R,2S,3S,4E,7R,9R,10E,12S,13S,14S)-2,9-Diacetoxy-1,7-Dihydroxy-3,6,6,10,14-Pentamethyl-13-Bicyclo[10.3.0]Pentadeca-4,10-Dienyl] Benzoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(1r,2s,3s,4e,7r,9r,10e,12s,13s,14s)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(1r,2s,3s,4e,7r,9r,10e,12s,13s,14s)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

((1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-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,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-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

Name

(1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

90052-87-2

Role

alias

Source

HERB_v2

Preferred

Name

90052-87-2

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL463643

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463643

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

benzoic acid [(1R,2S,3S,4E,7R,9R,10E,12S,13S,14S)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] ester

Role

alias

Source

TCMBank

Preferred

Name

euphornin B

Role

alias

Source

itcmdb_public

Preferred

Name

euphornin B

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

((1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta(12)annulen-1-yl) benzoate(1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid90052-87-2CHEMBL463643[(1R,2S,3S,4E,7R,9R,10E,12S,13S,14S)-2,9-diacetyloxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoatebenzoic acid [(1R,2S,3S,4E,7R,9R,10E,12S,13S,14S)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] estereuphornin B

Cross References

Trusted external identifiers retained for this final record.

Cas

90052-87-2

Herb

HBIN003076

Npass

NPC239358

Tcmsp

MOL013397

Sym Map

SMIT14048

Pub Chem

21771753

Tcmbank

TCMBANKIN027438

Etcm Ingredient

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

Itcmdb Generated

ITX-INGREDIENT-CE9CB3B5E2C5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1

Mol Wt

542.6690000000003

Cas Id

90052-87-2

Mol Log P

4.391900000000005

Version

v1,v2

In Ch Ikey

STETZDTWJFKIHV-OWVGVDTNSA-N

Ob Score

7.9205985157.9205997.921

Suppress

Num Hdonors

Drug Likeness

0.327

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)O)OC(=O)C)\C)O

Molecule Weight

542.73

Canonical Smiles

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

Herb Alias Names

euphornin B((1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta(12)annulen-1-yl) benzoate(1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid(1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta[12]annulen-1-yl benzoic acid[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoateCHEMBL46364390052-87-2

Molecular Weight

542.290

Molecular Weight

542.66

Molecular Formula

C31H42O8

Molecular Formula

C31H42O8

Molecular Formula

C31H42O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.093

Quantitative Estimate Of Drug Likeness（Qed）

0.327