IngredientID 15517

Cucurbitacin i

C30H42O7

Relationship Network

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Experiment: 1Herb: 9Ingredient: 1Reference: 3Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15517
Core Entity Id: 20415
Source Entity Count: 1
Preferred Name: Cucurbitacin i
Name En
Pubchem Id: 5281321
Smiles Canonical: CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
Molecular Formula: C30H42O7
Molecular Weight: 514.6590
Inchikey: NISPVUDLMHQFRQ-MKIKIEMVSA-N
Inchi: InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/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)/C=C/C(C)(C)O)O)O
Cas Id: 117793
Ob Score: 8.9176
Mol Logp: 3.6194
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

CUCURBITACIN I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cucurbitacin I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitacin I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cucurbitacin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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

(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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

1,2-Dehydroelatericin A

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dehydroelatericin A

Role

alias

Source

HERB_v2

Preferred

Name

2222-07-3

Role

alias

Source

itcmdb_public

Preferred

Name

2222-07-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3947

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3947

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacine (I)

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacine (I)

Role

alias

Source

itcmdb_public

Preferred

Name

Elatericin B

Role

alias

Source

itcmdb_public

Preferred

Name

Elatericin B

Role

alias

Source

HERB_v2

Preferred

Name

JSI-124

Role

alias

Source

HERB_v2

Preferred

Name

JSI-124

Role

alias

Source

TCMBank

Preferred

Name

JSI-124

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-521777

Role

alias

Source

HERB_v2

Preferred

Name

NSC-521777

Role

alias

Source

itcmdb_public

Preferred

Name

SHQ47990PH

Role

alias

Source

HERB_v2

Preferred

Name

SHQ47990PH

Role

alias

Source

itcmdb_public

Preferred

Name

cucurbitacin i

Role

alias

Source

TCMBank

Preferred

Name

喷瓜;屈曲花;药水八角;南投秋海棠;白泻根

Role

TCM_name

Source

TCMBank

Preferred

Name

PEN GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Squirting Cucumber

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione1,2-Dehydroelatericin A2222-07-3CHEBI:3947Cucurbitacine (I)Elatericin BJSI-124NSC-521777SHQ47990PH喷瓜;屈曲花;药水八角;南投秋海棠;白泻根PEN GUASquirting Cucumber

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021855

Npass

NPC111323

Tcmid

4322

Tcmsp

MOL002806

Sym Map

SMIT04988

Tcm Id

12725127261983419835222425406

Pub Chem

5281321

Tcmbank

TCMBANKIN000085TCMBANKIN052785

Etcm Ingredient

Cucurbitacin I

Itcmdb Generated

ITX-INGREDIENT-9B9F57DFF590ITX-INGREDIENT-51B1FFD86D52

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

Mol Wt

514.6590000000003

Cas Id

117793

Smiles

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

Mol Log P

3.619400000000004

Version

v1,v2

In Ch Ikey

NISPVUDLMHQFRQ-MKIKIEMVSA-N

Ob Score

8.9176418.9176413118.918

Suppress

Tcm Name

喷瓜;屈曲花;药水八角;南投秋海棠;白泻根

Tcm Name2

PEN GUA

Mol2 Path

/TCM_database/2003_3d_all/1745.mol2

Reference

661, 4267

Num Hdonors

Tcm Name En

Squirting Cucumber

Drug Likeness

0.333

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)/C=C/C(C)(C)O)O)O

Molecule Weight

514.72

Canonical Smiles

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

Herb Alias Names

2222-07-3Elatericin BCucurbitacine (I)JSI-1241,2-Dehydroelatericin ANSC-521777CHEBI:3947SHQ47990PH(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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

Molecular Weight

514.290

Molecular Weight

223.23

Molecular Formula

C30H42O7

Molecular Formula

C14H9NO2

Molecular Formula

C30H42O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.863

Quantitative Estimate Of Drug Likeness（Qed）

0.299