IngredientID 17118

Dihydrocucurbitacin e

C32H46O8

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17118
Core Entity Id: 22197
Source Entity Count: 1
Preferred Name: Dihydrocucurbitacin e
Name En
Pubchem Id: 21577087
Smiles Canonical: CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O
Molecular Formula: C32H46O8
Molecular Weight: 558.7120
Inchikey: XZBVNQWNPRMHRH-LAMASETHSA-N
Inchi: InChI=1S/C32H46O8/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/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
Isomeric Smiles: CC(=O)OC(C)(C)CCC(=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
Mol Logp: 4.4142
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.3220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dihydrocucurbitacin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dihydrocucurbitacin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dihydrocucurbitacin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydrocucurbitacin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

南投秋海棠

Role

TCM_name

Source

TCMBank

Preferred

Name

NAN TOU QIU HAI TANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nantou Begonia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate

Role

alias

Source

HERB_v2

Preferred

Name

22,23-dihydrocucurbitacin E

Role

alias

Source

HERB_v2

Preferred

Name

22,23-dihydrocucurbitacin E

Role

alias

Source

itcmdb_public

Preferred

Name

23,24-dihydrocucurbitacin E

Role

alias

Source

itcmdb_public

Preferred

Name

23,24-dihydrocucurbitacin E

Role

alias

Source

HERB_v2

Preferred

Name

25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione

Role

alias

Source

itcmdb_public

Preferred

Name

25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione

Role

alias

Source

HERB_v2

Preferred

Name

28973-67-3

Role

alias

Source

itcmdb_public

Preferred

Name

28973-67-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:62228

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:62228

Role

alias

Source

HERB_v2

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-oxoheptan-2-yl] acetate

Role

alias

Source

itcmdb_public

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-oxoheptan-2-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

dihydrocucurbitacin e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

南投秋海棠NAN TOU QIU HAI TANGNantou Begonia*(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate19-Norlanosta-1,5-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9beta,10alpha,16alpha)-2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate22,23-dihydrocucurbitacin E23,24-dihydrocucurbitacin E25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione28973-67-3CHEBI:62228[(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-oxoheptan-2-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023855HBIN003607

Npass

NPC304495

Tcmid

411175573

Tcm Id

19943

Pub Chem

21577087

Tcmbank

TCMBANKIN004742TCMBANKIN058974

Etcm Ingredient

Dihydrocucurbitacin E

Itcmdb Generated

ITX-INGREDIENT-32A4E05D286BITX-INGREDIENT-B9B29D2FE92F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C32H46O8/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/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1

Mol Wt

558.7120000000004

Smiles

CC(=O)OC(C)(C)CCC(=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

4.414200000000005

In Ch Ikey

XZBVNQWNPRMHRH-LAMASETHSA-N

Tcm Name

南投秋海棠

Tcm Name2

NAN TOU QIU HAI TANG

Mol2 Path

/TCM_database/2007_3d_all/05574.mol2

Reference

4267

Num Hdonors

Tcm Name En

Nantou Begonia*

Drug Likeness

0.322

Num Hacceptors

Isomeric Smiles

CC(=O)OC(C)(C)CCC(=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

Canonical Smiles

CC(=O)OC(C)(C)CCC(=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

23,24-dihydrocucurbitacin E28973-67-3CHEBI:62228(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl 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-oxoheptan-2-yl] acetate19-Norlanosta-1,5-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9beta,10alpha,16alpha)-2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione22,23-dihydrocucurbitacin E

Molecular Weight

558.320

Molecular Weight

558.7 g/mol

Molecular Formula

C32H46O8

Molecular Formula

C32H46O8

Molecular Formula

C32H46O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.157

Quantitative Estimate Of Drug Likeness（Qed）

0.286