ITCMDBv1
IngredientID 15507

Cucurbitacin

C30H42O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15507
Core Entity Id
20404
Source Entity Count
1
Preferred Name
Cucurbitacin
Name En
Pubchem Id
119287
Smiles Canonical
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
Molecular Formula
C30H42O6
Molecular Weight
498.6600
Inchikey
MBYLRWSUZLFUTO-PQNVQGKDSA-N
Inchi
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O
Cas Id
6199-67-3
Ob Score
25.9000
Mol Logp
4.7449
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5060
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cucurbitacin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cucurbitacin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cucurbitacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cucurbitacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9beta,10alpha,16alpha,24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9beta,10alpha,16alpha,24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
60137-06-6
Role
alias
Source
HERB_v2
Preferred
No
Name
60137-06-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16219
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16219
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3953
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3953
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacin
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacin S
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacin S
Role
alias
Source
itcmdb_public
Preferred
No
Name
W3RWP6CB48
Role
alias
Source
HERB_v2
Preferred
No
Name
W3RWP6CB48
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9beta,10alpha,16alpha,24S)-60137-06-6CHEBI:16219CHEBI:3953Cucurbitacin SW3RWP6CB48

Cross References

Trusted external identifiers retained for this final record.

Hit
C0746
Herb
HBIN021843
Npass
NPC100267
Tcmid
33192
Sym Map
SMIT23176
Pub Chem
119287
Tcmbank
TCMBANKIN058971
Itcmdb Generated
ITX-INGREDIENT-A152811B9947

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1
Mol Wt
498.6600000000004
Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
Mol Log P
4.744900000000005
Version
v2
In Ch Ikey
MBYLRWSUZLFUTO-PQNVQGKDSA-N
Ob Score
25.900014
Suppress
0
Num Hdonors
2
Drug Likeness
0.506
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O
Canonical Smiles
CC1C2C(CC3(C2(CC(=O)C4(C3CC=C5C4C=C(C(=O)C5(C)C)O)C)C)C)OC(CC1=O)C(C)(C)O
Herb Alias Names
Cucurbitacin SCucurbitacins60137-06-6(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9beta,10alpha,16alpha,24S)-(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo(12.8.0.02,11.04,10.015,20)docosa-16,20-diene-8,13,18-trioneW3RWP6CB48CHEBI:3953CHEBI:16219
Molecular Weight
558.7
Molecular Formula
C32H46O8
Molecular Formula
C30H42O6
Num Rotatable Bonds
1