IngredientID 15523

Cucurbitacin l

C30H44O7

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15523
Core Entity Id: 20422
Source Entity Count: 1
Preferred Name: Cucurbitacin l
Name En
Pubchem Id: 441820
Smiles Canonical: CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C
Molecular Formula: C30H44O7
Molecular Weight: 516.6750
Inchikey: PIGAXYFCLPQWOD-ILFSFOJUSA-N
Inchi: InChI=1S/C30H44O7/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/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,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(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
Cas Id
Ob Score
Mol Logp: 3.8434
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.4080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cucurbitacin L

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitacin l

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin l

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cucurbitacin l

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1110-02-7

Role

alias

Source

itcmdb_public

Preferred

Name

1110-02-7

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

C08802

Role

alias

Source

itcmdb_public

Preferred

Name

C08802

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3949

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3949

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4753806

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4753806

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80149441

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80149441

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4957672

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4957672

Role

alias

Source

itcmdb_public

Preferred

Name

药西瓜;喷瓜;白泻根;药西瓜;白泻根;无卷须西瓜;喷瓜;无卷须西瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

YAO XI GUA;PEN GUA;BAI XIE GEN;YAO XI GUA;BAI XIE GEN;WU JUAN XU XI GUA;PEN GUA;WU JUAN XU XI GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wild Gourd;Squirting Cucumber;White Bryony ;Wild Gourd ;White Bryony;Non-cirrose Citrul lus* ;Squirting Cucumber ;Non-cirrose Citrullus*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dione(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione1110-02-719-Nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-C08802CHEBI:3949CHEMBL4753806DTXSID80149441SCHEMBL4957672药西瓜;喷瓜;白泻根;药西瓜;白泻根;无卷须西瓜;喷瓜;无卷须西瓜YAO XI GUA;PEN GUA;BAI XIE GEN;YAO XI GUA;BAI XIE GEN;WU JUAN XU XI GUA;PEN GUA;WU JUAN XU XI GUAWild Gourd;Squirting Cucumber;White Bryony ;Wild Gourd ;White Bryony;Non-cirrose Citrul lus* ;Squirting Cucumber ;Non-cirrose Citrullus*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021862

Npass

NPC193214

Tcmid

4326

Tcm Id

222475401

Pub Chem

441820

Tcmbank

TCMBANKIN035913TCMBANKIN052407

Etcm Ingredient

Cucurbitacin L

Itcmdb Generated

ITX-INGREDIENT-496A1F14FB8AITX-INGREDIENT-C9F9701383F3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H44O7/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/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

Mol Wt

516.6750000000004

Smiles

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C

Mol Log P

3.843400000000005

In Ch Ikey

PIGAXYFCLPQWOD-ILFSFOJUSA-N

Tcm Name

药西瓜;喷瓜;白泻根;药西瓜;白泻根;无卷须西瓜;喷瓜;无卷须西瓜

Tcm Name2

YAO XI GUA;PEN GUA;BAI XIE GEN;YAO XI GUA;BAI XIE GEN;WU JUAN XU XI GUA;PEN GUA;WU JUAN XU XI GUA

Mol2 Path

/TCM_database/2003_3d_all/1747.mol2

Reference

661

Num Hdonors

Tcm Name En

Wild Gourd;Squirting Cucumber;White Bryony ;Wild Gourd ;White Bryony;Non-cirrose Citrul lus* ;Squirting Cucumber ;Non-cirrose Citrullus*

Drug Likeness

0.408

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(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(C2C=C(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C

Herb Alias Names

1110-02-7(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dioneDTXSID8014944119-Nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dioneC08802CHEBI:3949SCHEMBL4957672CHEMBL4753806

Molecular Weight

516.310

Molecular Weight

516.7 g/mol

Molecular Formula

C30H44O7

Molecular Formula

C30H44O7

Molecular Formula

C30H44O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.142

Quantitative Estimate Of Drug Likeness（Qed）

0.378