ITCMDBv1
IngredientID 4336

3-epi-isocucurbitacin b

C32H46O8

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

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4336
Core Entity Id
8007
Source Entity Count
1
Preferred Name
3-epi-isocucurbitacin b
Name En
Pubchem Id
123134757
Smiles Canonical
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
Molecular Formula
C32H46O8
Molecular Weight
558.7120
Inchikey
WTBZNVRBNJWSPF-KWPSBSMYSA-N
Inchi
InChI=1S/C32H46O8/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/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,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(=O)[C@@H](C4(C)C)O)C)C)C)O)O
Cas Id
Ob Score
Mol Logp
3.4993
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.2650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-epi-isocucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epi-isocucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-epi-isocucurbitacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epi-isocucurbitacin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Epi-Isocucurbitacin B
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epi-Isocucurbitacin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-epi-Isocucurbitacin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epi-Isocucurbitacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
89647-62-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
89647-62-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763064
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763064
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4740337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4740337
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7204
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7204
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6578
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6578
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 359240
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 359240
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10307350
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10307350
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E,6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[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-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isocucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isocucurbitacin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17278-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-EPICUCURBITICIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUCURBITCIN B, 2-EPI-
Role
alias
Source
HERB_v2
Preferred
No
Name
CUCURBITCIN B,2-EPI-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 106400
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC106400
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Isocucurbitacin B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-epi-Isocucurbitacin89647-62-1AKOS040763064CHEMBL4740337FS-7204HY-N6578NSC 359240SCHEMBL10307350[(E,6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateIsocucurbitacin b17278-28-32-EPICUCURBITICIN BCUCURBITCIN B, 2-EPI-CUCURBITCIN B,2-EPI-NSC 106400NSC106400[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetateepi-Isocucurbitacin B

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008480HBIN030627
Npass
NPC482855
Tcm Id
2093920205
Pub Chem
1231347576442968445751685352014
Tcmbank
TCMBANKIN023379TCMBANKIN015232
Etcm Ingredient
3-epi-isocucurbitacin Bisocucurbitacin B
Itcmdb Generated
ITX-INGREDIENT-49BCD9C65804ITX-INGREDIENT-AE5A6EEDE84C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H46O8/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/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26+,29+,30-,31+,32+/m1/s1
Mol Wt
558.7120000000004
Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
Mol Log P
3.499300000000003
In Ch Ikey
WTBZNVRBNJWSPF-KWPSBSMYSA-N
Num Hdonors
3
Drug Likeness
0.265
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(=O)[C@@H](C4(C)C)O)C)C)C)O)O
Canonical Smiles
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
Herb Alias Names
3-Epi-Isocucurbitacin B89647-62-13-epi-IsocucurbitacinCHEMBL4740337SCHEMBL10307350HY-N6578AKOS040763064FS-7204NSC 359240[(E,6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular Weight
558.320
Molecular Weight
558.7 g/mol
Molecular Formula
C32H46O8
Molecular Formula
C32H46O8
Molecular Formula
C32H46O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.265