Relationship Network
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Herb: 5Ingredient: 1Target: 7Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 302
- Core Entity Id
- 2885
- Source Entity Count
- 1
- Preferred Name
- Dihydrocucurbitacin b
- Name En
- Pubchem Id
- 11757526
- Smiles Canonical
- CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
- Molecular Formula
- C32H48O8
- Molecular Weight
- 560.7280
- Inchikey
- QZJJDOYZVRUEDY-NRNCYQGDSA-N
- Inchi
- InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
- Cas Id
- 13201-14-4
- Ob Score
- 23.1547
- Mol Logp
- 3.7233
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrocucurbitacin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
23,24-dihydrocucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
23,24-dihydrocucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
23,24-dihydrocucurbitacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
DIHYDROCUCURBITACIN B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrocucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrocucurbitacin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocucurbitacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(10alpha)-25-(Acetyloxy)-2beta,16alpha,20-trihydroxy-9beta-methyl-19-norlanost-5-ene-3,11,22-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10alpha)-25-(Acetyloxy)-2beta,16alpha,20-trihydroxy-9beta-methyl-19-norlanost-5-ene-3,11,22-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
13201-14-4
Role
alias
Source
TCMBank
Preferred
No
Name
13201-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
13201-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
23,24-dihydrocucurbitacin B
Role
alias
Source
HERB_v2
Preferred
No
Name
23,24-dihydrocucurbitacin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62217
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62217
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucurbitacin B, dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Cucurbitacin B, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucurbitacin B, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
DIHYDROCUCURBITACIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIHYDROCUCURBITACIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-106401
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-106401
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC106401
Role
alias
Source
TCMBank
Preferred
No
Name
[(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hexyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-heptan-2-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
dihydrocucurbitacin b
Role
alias
Source
TCMBank
Preferred
No
Name
23,24-dihydro-3-epi-isocucurbitacin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23,24-dihydro-3-epi-isocucurbitacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-(2,16-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxoestr-5-en-17-yl)-5-hydroxy-1,1-dimethyl-4-oxohexyl acetate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucurbitacin B, 23,24-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23,24-dihydrocucurbitacin B(10alpha)-25-(Acetyloxy)-2beta,16alpha,20-trihydroxy-9beta-methyl-19-norlanost-5-ene-3,11,22-trione(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate13201-14-425-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trioneCHEBI:62217Cucurbitacin B, dihydro-NSC-106401NSC106401[(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hexyl] acetate[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-heptan-2-yl] ethanoate[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetateacetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hexyl] esteracetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohexyl] ester23,24-dihydro-3-epi-isocucurbitacin B5-(2,16-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxoestr-5-en-17-yl)-5-hydroxy-1,1-dimethyl-4-oxohexyl acetate #Cucurbitacin B, 23,24-dihydro-
Cross References
Trusted external identifiers retained for this final record.
Cas
13201-14-4
Herb
HBIN003819HBIN023854HBIN003818
Npass
NPC196528NPC289818
Tcmid
40748557241588
Tcmsp
MOL006755
Sym Map
SMIT08323
Tcm Id
19942
Pub Chem
11757526267250588303
Tcmbank
TCMBANKIN039550TCMBANKIN058976
Etcm Ingredient
23,24-dihydrocucurbitacin BDihydrocucurbitacin B
Itcmdb Generated
ITX-INGREDIENT-238F79D8F180ITX-INGREDIENT-4CB72CB79FC4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Mol Wt
560.7280000000005
Smiles
CC(=O)OC(C)(C)CCC(=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
3.723300000000004
Version
v1,v2
In Ch Ikey
QZJJDOYZVRUEDY-NRNCYQGDSA-N
Ob Score
23.1547448723.15474523.155
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05573.mol2
Reference
4267, 4970
Num Hdonors
3
Drug Likeness
0.33
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
Molecule Weight
560.8
Canonical Smiles
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
Herb Alias Names
DIHYDROCUCURBITACIN B13201-14-4CHEBI:62217Cucurbitacin B, dihydro-NSC-106401(10alpha)-25-(Acetyloxy)-2beta,16alpha,20-trihydroxy-9beta-methyl-19-norlanost-5-ene-3,11,22-trione(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione
Molecular Weight
560.330
Molecular Weight
560.72
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.1910.840
Quantitative Estimate Of Drug Likeness（Qed）
0.330