Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15518
- Core Entity Id
- 20417
- Source Entity Count
- 1
- Preferred Name
- Cucurbitacin ii a
- Name En
- Pubchem Id
- 181183
- Smiles Canonical
- CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
- Molecular Formula
- C32H50O8
- Molecular Weight
- 562.7440
- Inchikey
- LKYNAQSYQLFTCM-GYXNDICUSA-N
- Inchi
- InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)CCC(=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@H](C4(C)C)O)O)C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5151
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cucurbitacin ii a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin ii a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cucurbitacin Iia
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cucurbitacin ii a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23,24-Dihydrocucurbitacin F-25-O-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
23,24-Dihydrocucurbitacin F-25-O-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
58546-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
58546-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CUCURBITACINIIA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucurbitacin IIa
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcurbitacin IIa
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcurbitacin IIa?
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocucurbitacin Q1
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocucurbitacin Q1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hemslecin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hemslecin A
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocucurbitacin F-25-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大籽雪胆;长果雪胆;彭县雪胆;罗锅底
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA ZI XUE DAN;CHANG GUO XUE DAN;PENG XIAN XUE DAN;LUO GUO DI;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeseed Hemsleya ;Longfruit Hemsleya;Pengxian Hemsleya ;Lovely Hemsleya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cucurbitacin Iia23,24-Dihydrocucurbitacin F-25-O-acetate58546-34-2CUCURBITACINIIACurcurbitacin IIaCurcurbitacin IIa?Dihydrocucurbitacin Q1Hemslecin A[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetateDihydrocucurbitacin F-25-acetate大籽雪胆;长果雪胆;彭县雪胆;罗锅底DA ZI XUE DAN;CHANG GUO XUE DAN;PENG XIAN XUE DAN;LUO GUO DI;Largeseed Hemsleya ;Longfruit Hemsleya;Pengxian Hemsleya ;Lovely Hemsleya
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021856HBIN023857
Npass
NPC280782
Tcmid
5575
Tcm Id
222435405
Pub Chem
181183
Tcmbank
TCMBANKIN001548TCMBANKIN055720TCMBANKIN058977
Etcm Ingredient
cucurbitacin Iia
Itcmdb Generated
ITX-INGREDIENT-714DB885A73DITX-INGREDIENT-D66ACB854C7D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
Mol Wt
562.7440000000004
Smiles
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
Mol Log P
3.515100000000004
In Ch Ikey
LKYNAQSYQLFTCM-GYXNDICUSA-N
Tcm Name
大籽雪胆;长果雪胆;彭县雪胆;罗锅底
Tcm Name2
DA ZI XUE DAN;CHANG GUO XUE DAN;PENG XIAN XUE DAN;LUO GUO DI;
Mol2 Path
/TCM_database/2003_3d_all/2320.mol2
Reference
6, 554, 660
Num Hdonors
4
Tcm Name En
Largeseed Hemsleya ;Longfruit Hemsleya;Pengxian Hemsleya ;Lovely Hemsleya
Drug Likeness
0.285
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC(C)(C)CCC(=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@H](C4(C)C)O)O)C)C)C)O)O
Canonical Smiles
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
Herb Alias Names
Cucurbitacin IIaHemslecin A58546-34-2Curcurbitacin IIa[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetateCUCURBITACINIIADihydrocucurbitacin Q1HemslecinA23,24-Dihydrocucurbitacin F-25-O-acetateCurcurbitacin IIa?
Molecular Weight
562.350
Molecular Weight
562.7 g/mol
Molecular Formula
C32H50O8
Molecular Formula
C32H50O8
Molecular Formula
C32H50O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.285