Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15510
- Core Entity Id
- 20408
- Source Entity Count
- 1
- Preferred Name
- Cucurbitacin c
- Name En
- Pubchem Id
- 44559416
- Smiles Canonical
- CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O
- Molecular Formula
- C32H48O8
- Molecular Weight
- 560.7280
- Inchikey
- DGIGXLXLGBAJJN-TUOUHCSQSA-N
- Inchi
- InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/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]3CC[C@@H](C4(C)C)O)CO)C)C)O)O
- Cas Id
- 5988-76-1
- Ob Score
- 20.5240
- Mol Logp
- 3.2927
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cucurbitacin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cucurbitacin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cucurbitacin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cucurbitacin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitacin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-Nor-9beta,10alpha-lanosta-5,23-diene-11,22-dione, 3beta,16alpha,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate
Role
alias
Source
TCMBank
Preferred
No
Name
19-Norlanosta-5,23-diene-11,22-dione, 25-(acetyloxy)-3,16,20-trihydroxy-9-(hydroxymethyl)-, (3.beta.,9.beta.,10.alpha.,16.alpha.,23E)-
Role
alias
Source
TCMBank
Preferred
No
Name
25-(Acetyloxy)-3,16,20-trihydroxy-9-(hydroxymethyl)-19-norlanosta-5,23-diene-11,22-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5988-76-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5988-76-1
Role
alias
Source
TCMBank
Preferred
No
Name
5988-76-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5G8S
Role
alias
Source
TCMBank
Preferred
No
Name
C08795
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUCURBITACIN C
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacine (C)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacine (C)
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacine (C)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90208593
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90208593
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3477
Role
alias
Source
TCMBank
Preferred
No
Name
LMST01010105
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01010105
Role
alias
Source
TCMBank
Preferred
No
Name
LMST01010105
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-97295
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-94744
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC94744
Role
alias
Source
TCMBank
Preferred
No
Name
NSC94744
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10307353
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307353
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-6-[(3S,10R,16R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid [(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-11-keto-4,4,13,14-tetramethyl-9-methylol-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19-Nor-9beta,10alpha-lanosta-5,23-diene-11,22-dione, 3beta,16alpha,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate19-Norlanosta-5,23-diene-11,22-dione, 25-(acetyloxy)-3,16,20-trihydroxy-9-(hydroxymethyl)-, (3.beta.,9.beta.,10.alpha.,16.alpha.,23E)-25-(Acetyloxy)-3,16,20-trihydroxy-9-(hydroxymethyl)-19-norlanosta-5,23-diene-11,22-dione5988-76-1AC1O5G8SC08795CHEBI:3942Cucurbitacine (C)DTXSID90208593HSDB 3477LMST01010105LS-97295NSC-94744NSC94744SCHEMBL10307353[(E)-6-[(3S,10R,16R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate[(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateacetic acid [(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-11-keto-4,4,13,14-tetramethyl-9-methylol-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] esteracetic acid [(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
5988-76-1
Herb
HBIN021847
Tcmid
4317
Tcmsp
MOL002443
Sym Map
SMIT04677SMIT14809
Pub Chem
445594165281317
Tcmbank
TCMBANKIN017382
Etcm Ingredient
Cucurbitacin C
Itcmdb Generated
ITX-INGREDIENT-98AEAF51F599
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
Mol Wt
560.7280000000005
Cas Id
5988-76-1
Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O
Mol Log P
3.292700000000003
Version
v1,v2
In Ch Ikey
DGIGXLXLGBAJJN-TUOUHCSQSA-N
Ob Score
20.52420.5243777920.524378
Suppress
1
Num Hdonors
4
Drug Likeness
0.22
Num Hacceptors
8
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]3CC[C@@H](C4(C)C)O)CO)C)C)O)O
Molecule Weight
560.8
Canonical Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O
Herb Alias Names
5988-76-1[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateCucurbitacine (C)NSC-94744CHEBI:3942SCHEMBL10307353DTXSID90208593NSC94744LMST01010105
Molecular Weight
560.330
Molecular Weight
560.72
Molecule Formula
C32H48O8
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Num Rotatable Bonds
6
Link Ingredient Id
4677.0
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.220