IngredientID 15520

Cucurbitacin j

C30H44O8

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15520
Core Entity Id: 20419
Source Entity Count: 1
Preferred Name: Cucurbitacin j
Name En
Pubchem Id: 441819
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])([H])[C@]([H])(O[H])C(O[H])(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: C30H44O8
Molecular Weight: 532.6740
Inchikey: FBGLZDYMEULGSX-IDZQOQCMSA-N
Inchi: InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,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(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
Cas Id
Ob Score
Mol Logp: 2.8142
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.3390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cucurbitacin J

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitacin j

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin j

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cucurbitacin j

Role

preferred

Source

TCMBank

Preferred

Yes

Name

纳氏西瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

NA SHI XI GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Naudin Citrullus*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5979-41-9

Role

alias

Source

itcmdb_public

Preferred

Name

5979-41-9

Role

alias

Source

HERB_v2

Preferred

Name

C08801

Role

alias

Source

HERB_v2

Preferred

Name

C08801

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01010111

Role

alias

Source

HERB_v2

Preferred

Name

LMST01010111

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL10307356

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL10307356

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

纳氏西瓜NA SHI XI GUANaudin Citrullus*5979-41-9C08801LMST01010111SCHEMBL10307356

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021858

Npass

NPC43285

Tcmid

4323

Tcm Id

19836222455403

Pub Chem

44181957402771

Tcmbank

TCMBANKIN002710TCMBANKIN052408

Etcm Ingredient

Cucurbitacin J

Itcmdb Generated

ITX-INGREDIENT-59B957E2F184ITX-INGREDIENT-D4F3A237E3D5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1

Mol Wt

532.6740000000004

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])([H])[C@]([H])(O[H])C(O[H])(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=OCC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C

Mol Log P

2.814200000000003

In Ch Ikey

FBGLZDYMEULGSX-IDZQOQCMSA-N

Tcm Name

纳氏西瓜

Tcm Name2

NA SHI XI GUA

Mol2 Path

/TCM_database/2003_3d_all/1746.mol2

Reference

661

Num Hdonors

Tcm Name En

Naudin Citrullus*

Drug Likeness

0.339

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)CC(C(C)(C)O)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)CC(C(C)(C)O)O)O)O)C)C

Herb Alias Names

SCHEMBL103073565979-41-9LMST01010111C08801

Molecular Weight

532.300

Molecular Weight

532.7 g/mol

Molecular Formula

C30H44O8

Molecular Formula

C30H44O8

Molecular Formula

C30H44O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.093

Quantitative Estimate Of Drug Likeness（Qed）

0.311