Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15516
- Core Entity Id
- 20414
- Source Entity Count
- 1
- Preferred Name
- Cucurbitacin h
- Name En
- Pubchem Id
- 441818
- Smiles Canonical
- CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C
- Molecular Formula
- C30H46O8
- Molecular Weight
- 534.6900
- Inchikey
- ABNDMUIXCBUBLO-REQJDAJISA-N
- Inchi
- InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,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]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1233
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cucurbitacin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cucurbitacin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cucurbitacin h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
751-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
751-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
751-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
751-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C08799
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08799
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3946
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3946
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL551160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL551160
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331636
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331636
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307355
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307355
Role
alias
Source
itcmdb_public
Preferred
No
Name
cucurbitacin G
Role
alias
Source
HERB_v2
Preferred
No
Name
cucurbitacin G
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione751-95-1751-96-2C08799CHEBI:3946CHEMBL551160DTXSID70331636SCHEMBL10307355cucurbitacin G
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021854
Npass
NPC117185
Tcmid
4321
Pub Chem
441818
Tcmbank
TCMBANKIN019064
Etcm Ingredient
Cucurbitacin H
Itcmdb Generated
ITX-INGREDIENT-8113FC8A34DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
Mol Wt
534.6900000000004
Smiles
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C
Mol Log P
2.123300000000001
In Ch Ikey
ABNDMUIXCBUBLO-REQJDAJISA-N
Num Hdonors
5
Drug Likeness
0.336
Num Hacceptors
8
Isomeric Smiles
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
Canonical Smiles
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C
Herb Alias Names
751-96-2CHEBI:3946(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione751-95-1cucurbitacin GC08799CHEMBL551160SCHEMBL10307355DTXSID70331636
Molecular Weight
534.320
Molecular Weight
534.7 g/mol
Molecular Formula
C30H46O8
Molecular Formula
C30H46O8
Molecular Formula
C30H46O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.164
Quantitative Estimate Of Drug Likeness（Qed）
0.336