Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38998
- Core Entity Id
- 69617
- Source Entity Count
- 1
- Preferred Name
- 17-acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
- Name En
- Pubchem Id
- 15487601
- Smiles Canonical
- CC1C(C2(C(C2(C)COC(=O)C)C3C1(C4C=C(C(=O)C4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
- Molecular Formula
- C30H42O9
- Molecular Weight
- 546.6570
- Inchikey
- IADCEPPDLBTECH-ADOCXEFDSA-N
- Inchi
- InChI=1S/C30H42O9/c1-14(2)26(34)38-25-17(6)29(36)21-9-16(5)23(33)20(21)10-19(12-31)11-22(29)24-28(8,13-37-18(7)32)30(24,25)39-27(35)15(3)4/h9,11,14-15,17,20-22,24-25,31,36H,10,12-13H2,1-8H3/t17-,20+,21-,22+,24-,25-,28+,29+,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@]2([C@@H]([C@]2(C)COC(=O)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7722
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-Acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-Acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
HERB_v2
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.
钝叶大戟DUN YE DA JIObtuseleaf Euphorbia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001980
Tcmid
154
Pub Chem
15487601
Tcmbank
TCMBANKIN049537
Etcm Ingredient
17-Acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)
Itcmdb Generated
ITX-INGREDIENT-1527CAEF9BFF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O9/c1-14(2)26(34)38-25-17(6)29(36)21-9-16(5)23(33)20(21)10-19(12-31)11-22(29)24-28(8,13-37-18(7)32)30(24,25)39-27(35)15(3)4/h9,11,14-15,17,20-22,24-25,31,36H,10,12-13H2,1-8H3/t17-,20+,21-,22+,24-,25-,28+,29+,30-/m1/s1
Mol Wt
546.6570000000003
Mol Log P
2.772200000000001
In Ch Ikey
IADCEPPDLBTECH-ADOCXEFDSA-N
Tcm Name
钝叶大戟
Tcm Name2
DUN YE DA JI
Mol2 Path
/TCM_database/2007_3d_all/00154.mol2
Reference
2365
Num Hdonors
2
Tcm Name En
Obtuseleaf Euphorbia*
Drug Likeness
0.281
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]([C@@]2([C@@H]([C@]2(C)COC(=O)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
Canonical Smiles
CC1C(C2(C(C2(C)COC(=O)C)C3C1(C4C=C(C(=O)C4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
Molecular Weight
546.280
Molecular Formula
C30H42O9
Molecular Formula
C30H42O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.281