IngredientID 18943

Euphorbia steroid

C32H40O8

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18943
Core Entity Id: 24234
Source Entity Count: 1
Preferred Name: Euphorbia steroid
Name En
Pubchem Id: 133561372
Smiles Canonical: CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C
Molecular Formula: C32H40O8
Molecular Weight: 552.6640
Inchikey: SDGDWRYYHQOQOJ-VTILYAGESA-N
Inchi: InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29?,31+,32+/m0/s1
Isomeric Smiles: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)C([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C
Cas Id: 28649-59-4
Ob Score: 34.7430
Mol Logp: 4.3809
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.3010
Polar Surface Area: 108.0000
Molecular Volume: 387.0000
Alogp: 4.0000

Names

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

Name

Euphorbia Steroid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Euphorbia steroid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Euphorbia steroid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

euphorbia steroid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

euphorbia steroid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

千金子

Role

TCM_name

Source

TCMBank

Preferred

Name

Euphorbia lathyris L

Role

TCM_name_en

Source

TCMBank

Preferred

Name

28649-59-4

Role

alias

Source

itcmdb_public

Preferred

Name

28649-59-4

Role

alias

Source

HERB_v2

Preferred

Name

76376-43-7

Role

alias

Source

itcmdb_public

Preferred

Name

76376-43-7

Role

alias

Source

HERB_v2

Preferred

Name

AS-56818

Role

alias

Source

itcmdb_public

Preferred

Name

AS-56818

Role

alias

Source

HERB_v2

Preferred

Name

Euphorbia factor L1

Role

alias

Source

HERB_v2

Preferred

Name

Euphorbia factor L1

Role

alias

Source

itcmdb_public

Preferred

Name

Euphorbiasteroid

Role

alias

Source

itcmdb_public

Preferred

Name

Euphorbiasteroid

Role

alias

Source

HERB_v2

Preferred

Name

euphorbiasteroid

Role

alias

Source

TCMBank

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.峻下逐水药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

drastic (purgative) water-expelling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Euphobiasteroid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

euphobiasteroid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro(oxirane-2,10'-tricyclo(10.3.0.05,7)pentadec-3-ene)-13'-yl) 2-phenylacetate

Role

alias

Source

itcmdb_public

Preferred

Name

Euhorbiasteroid

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD06410946

Role

alias

Source

HERB_v2

Preferred

Name

SR-05000002188

Role

alias

Source

HERB_v2

Preferred

Name

UPCMLD-DP059

Role

alias

Source

HERB_v2

Preferred

Name

[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate

Role

alias

Source

HERB_v2

Preferred

Name

benzeneacetic acid, (1aR,2'R,2E,4aR,6S,7S,7aR,8S,11aS)-4a,8-bis(acetyloxy)-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-4-oxospiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-7-yl ester

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

千金子Euphorbia lathyris L28649-59-476376-43-7AS-56818Euphorbia factor L1Euphorbiasteroid3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinalEuphobiasteroid((1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro(oxirane-2,10'-tricyclo(10.3.0.05,7)pentadec-3-ene)-13'-yl) 2-phenylacetateEuhorbiasteroidMFCD06410946SR-05000002188UPCMLD-DP059[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetatebenzeneacetic acid, (1aR,2'R,2E,4aR,6S,7S,7aR,8S,11aS)-4a,8-bis(acetyloxy)-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-4-oxospiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-7-yl ester

Cross References

Trusted external identifiers retained for this final record.

Cas

28649-59-4

Herb

HBIN026193HBIN026163

Tcmid

761625734

Tcmsp

MOL005228

Sym Map

SMIT00996

Tcm Id

226194423

Pub Chem

13356137212491858315940183

Tcmbank

TCMBANKIN020628TCMBANKIN039165TCMBANKIN013332

Etcm Ingredient

Euphorbiasteroideuphorbia steroidEuphobiasteroid

Itcmdb Generated

ITX-INGREDIENT-1F21FEA8558BITX-INGREDIENT-22E44270DD0FITX-INGREDIENT-EFB24BF42B84ITX-INGREDIENT-6D397CF0410D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29?,31+,32+/m0/s1

Mol Wt

552.6640000000003

Cas Id

28649-59-4

Smiles

CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)Cc1([H])c([H])c(C([H])([H])C(O[C@]2([H])[C@]3(OC(C([H])([H])[H])=O)[C@](C(\C(=C([H])\[C@@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C3([H])[H])C([H])([H])O5)C4(C([H])([H])[H])C([H])([H])[H])\C([H])( [H])[H])=O)(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])=O)c([H])c([H])c1[H]

37 Flag

C Count

Mol Log P

4.380900000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

SDGDWRYYHQOQOJ-VTILYAGESA-N

Ob Score

34.74334.7432146934.743215

Suppress

Tcm Name

千金子

Mol2 Path

/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/千金子/structure/euphorbiasteroid.mol2

Reference

6, 661, 5501

Num Hdonors

Tcm Name En

Euphorbia lathyris L

Level1 Name

3.泻下药(13-13)

Level2 Name

3.峻下逐水药(7-7)

Num H Donors

Drug Likeness

0.301

Num Hacceptors

Level1 Name En

purgative medicinal

Level2 Name En

drastic (purgative) water-expelling medicinal

Isomeric Smiles

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)C([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C

Molecule Weight

552.72

Num H Acceptors

Canonical Smiles

CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C

Herb Alias Names

EuphorbiasteroidEuphorbia factor L128649-59-476376-43-7AS-56818

Molecular Weight

552.270

Molecular Volume

387

Molecular Weight

552.66553

Molecule Formula

C32H40O8

Molecular Formula

C32H40O8

Molecular Formula

C32H40O8

Molecular Formula

C32H40O8

Num Rotatable Bonds

Molecular Polar Surface Area

108

Fda Maximum Daily Dose (Fdamdd)

0.6650.920

Quantitative Estimate Of Drug Likeness（Qed）

0.301