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
- 21452
- Core Entity Id
- 27030
- Source Entity Count
- 1
- Preferred Name
- Hexanorcucurbitacin f
- Name En
- Pubchem Id
- 23247204
- Smiles Canonical
- CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O
- Molecular Formula
- C24H36O5
- Molecular Weight
- 404.5470
- Inchikey
- LUCBGVQZYRKKHI-KFOIKILMSA-N
- Inchi
- InChI=1S/C24H36O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19-20,26-27,29H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,20-,22+,23-,24+/m1/s1
- Isomeric Smiles
- CC(=O)[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
- Cas Id
- Ob Score
- Mol Logp
- 2.6621
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexanorcucurbitacin F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexanorcucurbitacin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexanorcucurbitacin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexanorcucurbitacin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexanorcucurbitacin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hexanorcucurbitacin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
96253-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
96253-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734017
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734017
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484847
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484847
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5145170
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5145170
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one96253-53-1AKOS040734017CHEMBL484847SCHEMBL5145170
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029333
Npass
NPC110149
Tcmid
9516
Sym Map
SMIT24423
Pub Chem
23247204
Tcmbank
TCMBANKIN045821
Etcm Ingredient
Hexanorcucurbitacin F
Itcmdb Generated
ITX-INGREDIENT-2D52765339BCITX-INGREDIENT-A7C6B89B22EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H36O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19-20,26-27,29H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,20-,22+,23-,24+/m1/s1
Mol Wt
404.5470000000001
Smiles
CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O
Mol Log P
2.662100000000001
Version
v2
In Ch Ikey
LUCBGVQZYRKKHI-KFOIKILMSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09517.mol2
Reference
4853
Num Hdonors
3
Drug Likeness
0.584
Num Hacceptors
5
Isomeric Smiles
CC(=O)[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
Canonical Smiles
CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O
Herb Alias Names
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one96253-53-1(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-oneCHEMBL484847SCHEMBL5145170AKOS040734017
Molecular Weight
390.240
Molecular Weight
404.5 g/mol
Molecular Formula
C23H34O5
Molecular Formula
C24H36O5
Molecular Formula
C24H36O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.597