ITCMDBv1
IngredientID 2536

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

C38H58O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2536
Core Entity Id
6006
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
Name En
Pubchem Id
15487597
Smiles Canonical
CCC(C)C(=O)OC1C2C(C(=C)C(C(C(C(C=CC(C(=O)C2(CC1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O
Molecular Formula
C38H58O13
Molecular Weight
722.8690
Inchikey
DBYLVMRHLYBWHB-YOPDVZEESA-N
Inchi
InChI=1S/C38H58O13/c1-14-20(5)34(44)50-31-26-27(41)23(8)28(49-33(43)19(3)4)29(47-24(9)39)32(48-25(10)40)36(11,12)17-16-22(7)30(42)38(26,46)18-37(31,13)51-35(45)21(6)15-2/h16-17,19-22,26-29,31-32,41,46H,8,14-15,18H2,1-7,9-13H3/b17-16+/t20?,21?,22-,26+,27-,28-,29+,31+,32+,37+,38+/m0/s1
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O
Cas Id
Ob Score
Mol Logp
4.1928
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
10
Drug Likeness
0.1860
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006421
Tcmid
9396
Pub Chem
15487597
Tcmbank
TCMBANKIN027912
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-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate)
Itcmdb Generated
ITX-INGREDIENT-817C77FFB134

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H58O13/c1-14-20(5)34(44)50-31-26-27(41)23(8)28(49-33(43)19(3)4)29(47-24(9)39)32(48-25(10)40)36(11,12)17-16-22(7)30(42)38(26,46)18-37(31,13)51-35(45)21(6)15-2/h16-17,19-22,26-29,31-32,41,46H,8,14-15,18H2,1-7,9-13H3/b17-16+/t20?,21?,22-,26+,27-,28-,29+,31+,32+,37+,38+/m0/s1
Mol Wt
722.8690000000004
Smiles
CCC(C)C(=O)OC1C2C(C(=C)C(C(C(C(C=CC(C(=O)C2(CC1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O
Mol Log P
4.192800000000004
In Ch Ikey
DBYLVMRHLYBWHB-YOPDVZEESA-N
Num Hdonors
2
Drug Likeness
0.186
Num Hacceptors
13
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O
Canonical Smiles
CCC(C)C(=O)OC1C2C(C(=C)C(C(C(C(C=CC(C(=O)C2(CC1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O
Molecular Weight
694.360
Molecular Formula
C36H54O13
Molecular Formula
C38H58O13
Molecular Formula
C38H58O13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.203