ITCMDBv1
IngredientID 2534

(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-nicotinate-5-(2-methyl-butyrate)

C37H49NO13

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2534
Core Entity Id
6004
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-nicotinate-5-(2-methyl-butyrate)
Name En
Pubchem Id
15487593
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)C3=CN=CC=C3)O
Molecular Formula
C37H49NO13
Molecular Weight
715.7930
Inchikey
LOFYLMVVNBTSKH-VKDMDYRBSA-N
Inchi
InChI=1S/C37H49NO13/c1-11-19(2)33(44)50-27-21(4)28(47-22(5)39)29(48-23(6)40)32(49-24(7)41)35(8,9)15-14-20(3)30(42)37(46)18-36(10,31(43)26(27)37)51-34(45)25-13-12-16-38-17-25/h12-17,19-20,26-29,31-32,43,46H,4,11,18H2,1-3,5-10H3/b15-14+/t19?,20-,26-,27-,28-,29+,31+,32+,36+,37+/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)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C3=CN=CC=C3)O
Cas Id
Ob Score
Mol Logp
3.2194
Num H Donors
2
Num H Acceptors
14
Num Rotatable Bonds
8
Drug Likeness
0.2260
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-nicotinate-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-Heptahydro-xyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-nicotinate-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-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-nicotinate-5-(2-methyl-butyrate)
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-nicotinate-5-(2-methyl-butyrate)
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-7,8,9-triacetate-2-nicotinate-5-(2-methylbutyrate)钝叶大戟DUN YE DA JIObtuseleaf Euphorbia*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006419
Tcmid
9400
Pub Chem
15487593
Tcmbank
TCMBANKIN004902
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-nicotinate-5-(2-methylbutyrate)
Itcmdb Generated
ITX-INGREDIENT-23372601477AITX-INGREDIENT-B94F82234C8E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H49NO13/c1-11-19(2)33(44)50-27-21(4)28(47-22(5)39)29(48-23(6)40)32(49-24(7)41)35(8,9)15-14-20(3)30(42)37(46)18-36(10,31(43)26(27)37)51-34(45)25-13-12-16-38-17-25/h12-17,19-20,26-29,31-32,43,46H,4,11,18H2,1-3,5-10H3/b15-14+/t19?,20-,26-,27-,28-,29+,31+,32+,36+,37+/m0/s1
Mol Wt
715.7930000000003
Mol Log P
3.219400000000002
In Ch Ikey
LOFYLMVVNBTSKH-VKDMDYRBSA-N
Tcm Name
钝叶大戟
Tcm Name2
DUN YE DA JI
Mol2 Path
/TCM_database/2007_3d_all/09401.mol2
Reference
2365, 5356
Num Hdonors
2
Tcm Name En
Obtuseleaf Euphorbia*
Drug Likeness
0.226
Num Hacceptors
14
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)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C3=CN=CC=C3)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)C3=CN=CC=C3)O
Molecular Weight
715.320
Molecular Formula
C37H49NO13
Molecular Formula
C37H49NO13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.226