ITCMDBv1
IngredientID 2531

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

C35H52O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2531
Core Entity Id
6000
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-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate)
Name En
Pubchem Id
15487595
Smiles Canonical
CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O
Molecular Formula
C35H52O13
Molecular Weight
680.7880
Inchikey
JTCVIGJLSZVQQP-NHJZGIODSA-N
Inchi
InChI=1S/C35H52O13/c1-13-18(4)32(42)46-25-20(6)26(47-31(41)17(2)3)27(44-21(7)36)30(45-22(8)37)33(10,11)15-14-19(5)28(39)35(43)16-34(12,48-23(9)38)29(40)24(25)35/h14-15,17-19,24-27,29-30,40,43H,6,13,16H2,1-5,7-12H3/b15-14+/t18?,19-,24-,25-,26-,27+,29+,30+,34+,35+/m0/s1
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
3.1666
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.2160
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-2,8,9-triacetate-7-isobutyrate-5-(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-Heptahydro-xyjatropha-6(17),11-diene-14-one-2,8,9-triacetate-7-isobutyrate-5-(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-2,8,9-triacetate-7-isobutyrate-5-(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-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
钝叶大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN YE DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Obtuseleaf Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No

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-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate)钝叶大戟DUN YE DA JIObtuseleaf Euphorbia*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006416
Tcmid
9398
Pub Chem
15487595
Tcmbank
TCMBANKIN015092
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-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate)
Itcmdb Generated
ITX-INGREDIENT-5782920B83ABITX-INGREDIENT-5BC59C34712C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H52O13/c1-13-18(4)32(42)46-25-20(6)26(47-31(41)17(2)3)27(44-21(7)36)30(45-22(8)37)33(10,11)15-14-19(5)28(39)35(43)16-34(12,48-23(9)38)29(40)24(25)35/h14-15,17-19,24-27,29-30,40,43H,6,13,16H2,1-5,7-12H3/b15-14+/t18?,19-,24-,25-,26-,27+,29+,30+,34+,35+/m0/s1
Mol Wt
680.7880000000002
Mol Log P
3.166600000000001
In Ch Ikey
JTCVIGJLSZVQQP-NHJZGIODSA-N
Tcm Name
钝叶大戟
Tcm Name2
DUN YE DA JI
Mol2 Path
/TCM_database/2007_3d_all/09399.mol2
Reference
2365, 5356
Num Hdonors
2
Tcm Name En
Obtuseleaf Euphorbia*
Drug Likeness
0.216
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@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O
Canonical Smiles
CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O
Molecular Weight
680.340
Molecular Formula
C35H52O13
Molecular Formula
C35H52O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.216