IngredientID 15511

Cucurbitacin d

C30H44O7

Relationship Network

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Herb: 10Ingredient: 1Reference: 3Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15511
Core Entity Id: 20409
Source Entity Count: 1
Preferred Name: Cucurbitacin d
Name En
Pubchem Id: 138113434
Smiles Canonical: CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
Molecular Formula: C30H44O7
Molecular Weight: 516.6750
Inchikey: SRPHMISUTWFFKJ-JLFJWOTQSA-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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
Isomeric Smiles: C[C@@]12CC(C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@@H]3CC(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C=CC(C)(C)O)O)O
Cas Id: 3877-86-9
Ob Score: 13.6148
Mol Logp: 2.9285
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cucu-rbitacin d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cucu-rbitacin d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cucurbitacin D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cucu-rbitacin D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄瓜; 白泻根; 伞形屈曲花; 白泻根; 红百合木; 伞形屈曲花; 黄瓜; 红百合木; 玄参科

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG GUA; BAI XIE GEN; SAN XING QU QU HUA; BAI XIE GEN; HONG BAI HE MU; SAN XING QU QU HUA; HUANG GUA; HONG BAI HE MU; Gratiola sp. (Scrophulariaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cucumber; White Bryony; GIobe Candytuft; White Bryony; Lantern-tree ; GIobe Candytuft; Cucumber; Lantern-tree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

19-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-

Role

alias

Source

HERB_v2

Preferred

Name

19-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-

Role

alias

Source

itcmdb_public

Preferred

Name

3877-86-9

Role

alias

Source

itcmdb_public

Preferred

Name

3877-86-9

Role

alias

Source

HERB_v2

Preferred

Name

5I62H4ORC7

Role

alias

Source

itcmdb_public

Preferred

Name

5I62H4ORC7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3943

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3943

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacine (D)

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacine (D)

Role

alias

Source

HERB_v2

Preferred

Name

Elatericin A

Role

alias

Source

itcmdb_public

Preferred

Name

Elatericin A

Role

alias

Source

HERB_v2

Preferred

Name

Elatericine A

Role

alias

Source

HERB_v2

Preferred

Name

Elatericine A

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-308606

Role

alias

Source

itcmdb_public

Preferred

Name

NSC308606

Role

alias

Source

HERB_v2

Preferred

Name

cucurbitacin d

Role

alias

Source

TCMBank

Preferred

Name

elatericin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cucu-rbitacin d黄瓜; 白泻根; 伞形屈曲花; 白泻根; 红百合木; 伞形屈曲花; 黄瓜; 红百合木; 玄参科HUANG GUA; BAI XIE GEN; SAN XING QU QU HUA; BAI XIE GEN; HONG BAI HE MU; SAN XING QU QU HUA; HUANG GUA; HONG BAI HE MU; Gratiola sp. (Scrophulariaceae)Cucumber; White Bryony; GIobe Candytuft; White Bryony; Lantern-tree ; GIobe Candytuft; Cucumber; Lantern-tree19-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-3877-86-95I62H4ORC7CHEBI:3943Cucurbitacine (D)Elatericin AElatericine ANSC-308606NSC308606elatericin

Cross References

Trusted external identifiers retained for this final record.

Cas

3877-86-9

Herb

HBIN021848HBIN021849

Npass

NPC311612

Tcmid

340164318

Tcmsp

MOL002447

Sym Map

SMIT04680

Tcm Id

116731664716648171441982920779222395408

Pub Chem

138113434443878525281318

Tcmbank

TCMBANKIN000087TCMBANKIN010190TCMBANKIN055535

Etcm Ingredient

Cucurbitacin D

Itcmdb Generated

ITX-INGREDIENT-1786C42EC378ITX-INGREDIENT-C895DD69E6FC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1InChI=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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/t17-,18?,19?,20-,23?,27-,28+,29-,30-/m0/s1

Mol Wt

516.6750000000003

Cas Id

3877-86-9

Smiles

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)CCC1(C2=CCC3C4(CC(C(C4CC(=O)C3(C2CC(C1=O)O)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C[C@@]1([H])(O[H])C([H])([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])([H])[H])([C@@]([H])([C@](O[H])(C([H])([H])[H])C(=O)\C([H])=C([H])\C(C([H])([H])[H] )(O[H])C([H])([H])[H])[C@]([H])(O[H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=O

Mol Log P

2.928500000000003

Version

v1,v2

In Ch Ikey

SRPHMISUTWFFKJ-JLFJWOTQSA-NSRPHMISUTWFFKJ-QJNWWGCFSA-N

Ob Score

13.6147613.6147603113.615

Suppress

Tcm Name

黄瓜; 白泻根; 伞形屈曲花; 白泻根; 红百合木; 伞形屈曲花; 黄瓜; 红百合木; 玄参科

Tcm Name2

HUANG GUA; BAI XIE GEN; SAN XING QU QU HUA; BAI XIE GEN; HONG BAI HE MU; SAN XING QU QU HUA; HUANG GUA; HONG BAI HE MU; Gratiola sp. (Scrophulariaceae)

Mol2 Path

/TCM_database/2003_3d_all/1741.mol2

Reference

5, 6, 658

Num Hdonors

Tcm Name En

Cucumber; White Bryony; GIobe Candytuft; White Bryony; Lantern-tree ; GIobe Candytuft; Cucumber; Lantern-tree

Drug Likeness

0.334

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

516.74

Canonical Smiles

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

Herb Alias Names

3877-86-9Elatericin AElatericine ACucurbitacine (D)5I62H4ORC7CHEBI:394319-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-NSC308606NSC-308606

Molecular Weight

516.310

Molecular Weight

516.67516.7 g/mol

Molecular Formula

C30H44O7

Molecular Formula

C30H44O7

Molecular Formula

C30H44O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.852

Quantitative Estimate Of Drug Likeness（Qed）

0.334