ITCMDBv1
IngredientID 2532

(2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)

C36H54O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2532
Core Entity Id
6002
Source Entity Count
1
Preferred Name
(2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Name En
Pubchem Id
102076487
Smiles Canonical
CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O
Molecular Formula
C36H54O13
Molecular Weight
694.8150
Inchikey
RUVWLTFGVRKTJD-BTEARBDHSA-N
Inchi
InChI=1S/C36H54O13/c1-13-18(3)32(42)48-26-21(6)27(45-22(7)37)28(46-23(8)38)31(47-24(9)39)34(10,11)16-15-20(5)29(40)36(44)17-35(12,30(41)25(26)36)49-33(43)19(4)14-2/h15-16,18-20,25-28,30-31,41,44H,6,13-14,17H2,1-5,7-12H3/b16-15-/t18?,19?,20?,25-,26-,27?,28?,30+,31?,35+,36+/m0/s1
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)C(/C=C\C(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O
Cas Id
Ob Score
Mol Logp
3.5567
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydro-xyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydro-xyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006417
Tcmid
9397
Pub Chem
102076487
Tcmbank
TCMBANKIN019156
Etcm Ingredient
(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydro-xyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbuty-rate)
Itcmdb Generated
ITX-INGREDIENT-48FA64829A78

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H54O13/c1-13-18(3)32(42)48-26-21(6)27(45-22(7)37)28(46-23(8)38)31(47-24(9)39)34(10,11)16-15-20(5)29(40)36(44)17-35(12,30(41)25(26)36)49-33(43)19(4)14-2/h15-16,18-20,25-28,30-31,41,44H,6,13-14,17H2,1-5,7-12H3/b16-15-/t18?,19?,20?,25-,26-,27?,28?,30+,31?,35+,36+/m0/s1
Mol Wt
694.8150000000003
Smiles
CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O
Mol Log P
3.556700000000002
In Ch Ikey
RUVWLTFGVRKTJD-BTEARBDHSA-N
Num Hdonors
2
Drug Likeness
0.203
Num Hacceptors
13
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)C(/C=C\C(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O
Canonical Smiles
CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O
Molecular Weight
694.360
Molecular Formula
C36H54O13
Molecular Formula
C36H54O13
Molecular Formula
C36H54O13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.203