Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22521
- Core Entity Id
- 28217
- Source Entity Count
- 1
- Preferred Name
- Isocucurbitacin d
- Name En
- Pubchem Id
- 6297036
- Smiles Canonical
- CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)C
- Molecular Formula
- C30H44O7
- Molecular Weight
- 516.6750
- Inchikey
- ALPSEMFPAVSKJO-DJMAWCNKSA-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/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
- Cas Id
- Ob Score
- 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
Isocucurbitacin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocucurbitacin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocucurbitacin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocucurbitacin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isocucurbitacin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
68422-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68422-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1765382
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1765382
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54407
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54407
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307343
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307343
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocucurbitacin D
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione68422-20-8CHEMBL1765382DA-54407SCHEMBL10307343
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030628
Tcmid
1135234017
Sym Map
SMIT16018
Tcm Id
229933451
Pub Chem
62970366325422
Tcmbank
TCMBANKIN022141
Etcm Ingredient
Isocucurbitacin D
Itcmdb Generated
ITX-INGREDIENT-2BAE6D6BECEC
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/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
Mol Wt
516.6750000000003
Smiles
CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)C
Mol Log P
2.928500000000003
Version
v1,v2
In Ch Ikey
ALPSEMFPAVSKJO-DJMAWCNKSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.334
Num Hacceptors
7
Isomeric Smiles
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
Canonical Smiles
CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)C
Herb Alias Names
68422-20-8(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dioneCHEMBL1765382SCHEMBL10307343DA-54407
Molecular Weight
516.310
Molecular Weight
516.7 g/mol
Molecule Formula
C30H44O7
Molecular Formula
C30H44O7
Molecular Formula
C30H44O7
Molecular Formula
C30H44O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.334