IngredientID 303

Cucurbitacin r

C30H46O7

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 303
Core Entity Id: 2892
Source Entity Count: 1
Preferred Name: Cucurbitacin r
Name En
Pubchem Id: 180535
Smiles Canonical: CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C
Molecular Formula: C30H46O7
Molecular Weight: 518.6910
Inchikey: ITMUUFDDBRYVNJ-VOKXYEOFSA-N
Inchi: InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
Isomeric Smiles: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
Cas Id
Ob Score
Mol Logp: 3.1525
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.4110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

23,24-dihydrocucurbitacin D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

23,24-dihydrocucurbitacin D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

23,24-dihydrocucurbitacin d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

23,24-dihydrocucurbitacin d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin R

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cucurbitacin r

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin r

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

塔尤泻瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

TA YOU XIE GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Taiuia Root*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(10alpha)-2beta,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5-ene-3,11,22-trione

Role

alias

Source

HERB_v2

Preferred

Name

(10alpha)-2beta,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5-ene-3,11,22-trione

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

23,24-dihydrocucurbitacin D

Role

alias

Source

HERB_v2

Preferred

Name

23,24-dihydrocucurbitacin D

Role

alias

Source

itcmdb_public

Preferred

Name

2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione

Role

alias

Source

HERB_v2

Preferred

Name

2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione

Role

alias

Source

itcmdb_public

Preferred

Name

55903-92-9

Role

alias

Source

HERB_v2

Preferred

Name

55903-92-9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:62218

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:62218

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacin R

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacin R

Role

alias

Source

HERB_v2

Preferred

Name

Dihydrocucurbitacin D

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydrocucurbitacin D

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahydrocucurbitacin I

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahydrocucurbitacin I

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

23,24-dihydrocucurbitacin D塔尤泻瓜TA YOU XIE GUATaiuia Root*(10alpha)-2beta,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5-ene-3,11,22-trione(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione55903-92-9CHEBI:62218Dihydrocucurbitacin DTetrahydrocucurbitacin I

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003820HBIN021866

Npass

NPC49371

Tcmid

415874327

Pub Chem

180535

Tcmbank

TCMBANKIN010745TCMBANKIN059498

Etcm Ingredient

23,24-dihydrocucurbitacin D

Itcmdb Generated

ITX-INGREDIENT-134FA7D52D85ITX-INGREDIENT-614ED737A282

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1

Mol Wt

518.6910000000004

Smiles

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C

Mol Log P

3.152500000000003

In Ch Ikey

ITMUUFDDBRYVNJ-VOKXYEOFSA-N

Tcm Name

塔尤泻瓜

Tcm Name2

TA YOU XIE GUA

Mol2 Path

/TCM_database/2007_3d_all/04328.mol2

Reference

4970

Num Hdonors

Tcm Name En

Taiuia Root*

Drug Likeness

0.411

Num Hacceptors

Isomeric Smiles

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

Canonical Smiles

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C

Herb Alias Names

Cucurbitacin R55903-92-9Dihydrocucurbitacin DCHEBI:62218(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dioneTetrahydrocucurbitacin I(10alpha)-2beta,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5-ene-3,11,22-trione(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione

Molecular Weight

518.320

Molecular Weight

518.7 g/mol

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.838

Quantitative Estimate Of Drug Likeness（Qed）

0.411