IngredientID 15513

Elaterin

C32H44O8

Relationship Network

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Herb: 12Ingredient: 1Reference: 2Target: 13Links: 27

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15513
Core Entity Id: 20411
Source Entity Count: 1
Preferred Name: Elaterin
Name En
Pubchem Id: 5281319
Smiles Canonical: C1(O[H])=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@@]([C@@]([H])([C@@](C([H])([H])[H])(O[H])C(=O)\C([H])=C([H])\C(OC(C([H])([H])[H])=O)(C([H])([H])[H])C([H ])([H])[H])[C@]([H])(O[H])C4([H])[H])(C([H])([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula: C32H44O8
Molecular Weight: 556.6960
Inchikey: NDYMQXYDSVBNLL-MUYMLXPFSA-N
Inchi: InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
Isomeric Smiles: CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O
Cas Id
Ob Score: 7.5097
Mol Logp: 4.1902
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.2600
Polar Surface Area: 138.0000
Molecular Volume
Alogp

Names

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

Name

Cucurbitacin E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cucurbitacin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitacin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin e.

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Elaterin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Elaterin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Elaterin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Elaterin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Elaterin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cucurbitacin e

Role

preferred

Source

TCMBank

Preferred

Yes

Name

喷瓜;伞形屈曲花;白泻根;药水八角;瓜蒂;伞形屈曲花;南投秋海棠

Role

TCM_name

Source

TCMBank

Preferred

Name

瓜蒂

Role

TCM_name

Source

TCMBank

Preferred

Name

GUA DI

Role

TCM_name2

Source

TCMBank

Preferred

Name

PEN GUA; SAN XING QU QU HUA; BAI XIE GEN; YAO SHUI BA JIAO; GUA DI; SAN XING QU QU HUA; NAN TOU QIU HAI TANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Muskmelon Fruit Pedicel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Squirting Cucumber ; Globe Candytuft; White Bryony; Gratiole; Muskmelon Fruit Pedicel ; Squirting Cucumber; Nantou Begonia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

.alpha.-Elaterin

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-Elaterin

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Elaterine

Role

alias

Source

TCMBank

Preferred

Name

18444-66-1

Role

alias

Source

itcmdb_public

Preferred

Name

18444-66-1

Role

alias

Source

HERB_v2

Preferred

Name

18444-66-1

Role

alias

Source

TCMBank

Preferred

Name

19-Nor-9.beta.,10.alpha.-lanosta-1,5,23-triene-3,11,22-trione, 2,16.alpha.,20,25-tetrahydroxy-9-methyl-, 25-acetate

Role

alias

Source

TCMBank

Preferred

Name

19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-

Role

alias

Source

TCMBank

Preferred

Name

C08797

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitacin E

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacin E

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitacin E

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacine E

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitacine E

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacine-E

Role

alias

Source

HERB_v2

Preferred

Name

ELATERIN, ALPHA

Role

alias

Source

itcmdb_public

Preferred

Name

ELATERIN, ALPHA

Role

alias

Source

HERB_v2

Preferred

Name

ELATERIN, ALPHA

Role

alias

Source

TCMBank

Preferred

Name

LMST01010107

Role

alias

Source

TCMBank

Preferred

Name

NCI60_000150

Role

alias

Source

TCMBank

Preferred

Name

NSC521775

Role

alias

Source

TCMBank

Preferred

Name

UNII-V8A45XYI21

Role

alias

Source

HERB_v2

Preferred

Name

UNII-V8A45XYI21

Role

alias

Source

itcmdb_public

Preferred

Name

[(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester

Role

alias

Source

TCMBank

Preferred

Name

alpha-Elaterin

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Elaterine

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Elaterine

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Cucurbitacin ECucurbitacin e.喷瓜;伞形屈曲花;白泻根;药水八角;瓜蒂;伞形屈曲花;南投秋海棠瓜蒂GUA DIPEN GUA; SAN XING QU QU HUA; BAI XIE GEN; YAO SHUI BA JIAO; GUA DI; SAN XING QU QU HUA; NAN TOU QIU HAI TANGMuskmelon Fruit PedicelSquirting Cucumber ; Globe Candytuft; White Bryony; Gratiole; Muskmelon Fruit Pedicel ; Squirting Cucumber; Nantou Begonia*.alpha.-Elaterin.alpha.-Elaterine18444-66-119-Nor-9.beta.,10.alpha.-lanosta-1,5,23-triene-3,11,22-trione, 2,16.alpha.,20,25-tetrahydroxy-9-methyl-, 25-acetate19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-C08797Cucurbitacine ECucurbitacine-EELATERIN, ALPHALMST01010107NCI60_000150NSC521775UNII-V8A45XYI21[(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate[(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate[(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate[(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateacetic acid [(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] esteracetic acid [(5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] esteracetic acid [(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] esteracetic acid [(E,5R)-5-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] esteralpha-Elaterinalpha-Elaterine

Cross References

Trusted external identifiers retained for this final record.

Cas

18444-66-1

Hit

C0747

Herb

HBIN021850HBIN021851HBIN024964

Npass

NPC221144

Tcmid

43196732

Tcmsp

MOL002444

Sym Map

SMIT01356SMIT04678SMIT15230

Tcm Id

1983019831198321983322240222415407

Pub Chem

52813195353547

Tcmbank

TCMBANKIN000086TCMBANKIN035165TCMBANKIN055537TCMBANKIN055844

Etcm Ingredient

Cucurbitacin EElaterin

Itcmdb Generated

ITX-INGREDIENT-27D92B8AAD50ITX-INGREDIENT-2C5DF5024F1CITX-INGREDIENT-3ADB9D01E681ITX-INGREDIENT-D8A34E384ECE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1

Mol Wt

556.6960000000005

Smiles

C1(O[H])=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@@]([C@@]([H])([C@@](C([H])([H])[H])(O[H])C(=O)\C([H])=C([H])\C(OC(C([H])([H])[H])=O)(C([H])([H])[H])C([H ])([H])[H])[C@]([H])(O[H])C4([H])[H])(C([H])([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=OC1(O[H])=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@](O[H])(C([H])([H])[H])C(=O)\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H]) [H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O

Mol Log P

4.190200000000004

Version

v1,v2

In Ch Ikey

NDYMQXYDSVBNLL-MUYMLXPFSA-N

Ob Score

7.509655249

Suppress

Tcm Name

喷瓜;伞形屈曲花;白泻根;药水八角;瓜蒂;伞形屈曲花;南投秋海棠瓜蒂

Tcm Name2

GUA DIPEN GUA; SAN XING QU QU HUA; BAI XIE GEN; YAO SHUI BA JIAO; GUA DI; SAN XING QU QU HUA; NAN TOU QIU HAI TANG

Mol2 Path

/TCM_database/2003_3d_all/1742.mol2/TCM_database/2003_3d_all/2679.mol2

Reference

6658

Num Hdonors

Tcm Name En

Muskmelon Fruit Pedicel Squirting Cucumber ; Globe Candytuft; White Bryony; Gratiole; Muskmelon Fruit Pedicel ; Squirting Cucumber; Nantou Begonia*

Drug Likeness

0.26

Num Hacceptors

Isomeric Smiles

CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O

Molecule Weight

556.76

Canonical Smiles

CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O

Herb Alias Names

18444-66-1alpha-Elaterinalpha-ElaterineCucurbitacine-ECucurbitacine EELATERIN, ALPHA.alpha.-Elaterin.alpha.-ElaterineUNII-V8A45XYI21

Molecular Weight

556.300

Molecular Weight

556.69556.7 g/mol

Molecule Formula

C32H44O8

Molecular Formula

C32H44O8

Molecular Formula

C32H44O8

Molecular Formula

C32H44O8

Num Rotatable Bonds

Link Ingredient Id

1356.0

Fda Maximum Daily Dose (Fdamdd)

0.5910.887

Quantitative Estimate Of Drug Likeness（Qed）

0.227