Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 105
- Core Entity Id
- 1039
- Source Entity Count
- 1
- Preferred Name
- 22,23-dihydrocucurbitacin e-2-o-d-glucoside
- Name En
- Pubchem Id
- 5459275
- Smiles Canonical
- CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
- Molecular Formula
- C38H54O13
- Molecular Weight
- 718.8370
- Inchikey
- QKEJRKXVLGOJMB-CAQZOKASSA-N
- Inchi
- InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23?,24+,27?,28?,29?,30+,32?,35+,36-,37+,38+/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(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4487
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22,23-dihydrocucurbitacin E-2-O-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22,23-dihydrocucurbitacin e-2-o-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22,23-dihydrocucurbitacin e-2-o-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin E 2-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacin E 2-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC680118
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC680118
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10307347
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307347
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cucurbitacin E 2-O-glucosideNSC680118SCHEMBL10307347
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003608
Tcmid
41589
Pub Chem
5459275
Tcmbank
TCMBANKIN003996
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23?,24+,27?,28?,29?,30+,32?,35+,36-,37+,38+/m1/s1
Mol Wt
718.8370000000006
Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
Mol Log P
1.448700000000001
In Ch Ikey
QKEJRKXVLGOJMB-CAQZOKASSA-N
Num Hdonors
6
Drug Likeness
0.119
Num Hacceptors
13
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(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
Canonical Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
Herb Alias Names
Cucurbitacin E 2-O-glucosideNSC680118SCHEMBL10307347NSC-680118
Molecular Formula
C38H54O13
Molecular Formula
C38H54O13
Num Rotatable Bonds
8