Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15508
- Core Entity Id
- 20405
- Source Entity Count
- 1
- Preferred Name
- Cucurbitacin a
- Name En
- Pubchem Id
- 5281315
- Smiles Canonical
- CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O
- Molecular Formula
- C32H46O9
- Molecular Weight
- 574.7110
- Inchikey
- IHTCCHVMPGDDSL-IVNGUWCNSA-N
- Inchi
- InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4717
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cucurbitacin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cucurbitacin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cucurbitacin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6040-19-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6040-19-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
83859MTO77
Role
alias
Source
itcmdb_public
Preferred
No
Name
83859MTO77
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3940
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3940
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucurbitacine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 94743
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94743
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-83859MTO77
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-83859MTO77
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
薄皮黄瓜;黄瓜;美国黄瓜;密果黄瓜;虎克黄瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO PI HUANG GUA;HU KE HUANG GUA ;HUANG GUA;MI GUO HUANG GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leptopeel Cucumber* ;Cucumber;Densefruit Cucumber*;Leptopeel Cucumber*;Hooker Cucumber*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6040-19-383859MTO77CHEBI:3940Cucurbitacine ANSC 94743UNII-83859MTO77[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate薄皮黄瓜;黄瓜;美国黄瓜;密果黄瓜;虎克黄瓜BO PI HUANG GUA;HU KE HUANG GUA ;HUANG GUA;MI GUO HUANG GUALeptopeel Cucumber* ;Cucumber;Densefruit Cucumber*;Leptopeel Cucumber*;Hooker Cucumber*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021844
Npass
NPC239273
Tcmid
4314
Tcm Id
24599
Pub Chem
5281315
Tcmbank
TCMBANKIN034812TCMBANKIN055533
Etcm Ingredient
Cucurbitacin A
Itcmdb Generated
ITX-INGREDIENT-C4A365CF0BD3ITX-INGREDIENT-1FFA53240718
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Mol Wt
574.7110000000005
Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O
Mol Log P
2.471700000000001
In Ch Ikey
IHTCCHVMPGDDSL-IVNGUWCNSA-N
Tcm Name
薄皮黄瓜;黄瓜;美国黄瓜;密果黄瓜;虎克黄瓜
Tcm Name2
BO PI HUANG GUA;HU KE HUANG GUA ;HUANG GUA;MI GUO HUANG GUA
Mol2 Path
/TCM_database/2003_3d_all/1737.mol2
Reference
6, 658
Num Hdonors
4
Tcm Name En
Leptopeel Cucumber* ;Cucumber;Densefruit Cucumber*;Leptopeel Cucumber*;Hooker Cucumber*
Drug Likeness
0.212
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O
Canonical Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O
Herb Alias Names
6040-19-3Cucurbitacine ANSC 94743UNII-83859MTO77NSC94743NSC-94743[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate83859MTO77CHEBI:3940
Molecular Weight
574.310
Molecular Weight
574.7 g/mol
Molecular Formula
C32H46O9
Molecular Formula
C32H46O9
Molecular Formula
C32H46O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.212