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
- 5910
- Core Entity Id
- 9754
- Source Entity Count
- 1
- Preferred Name
- 4-deoxyphorbol 12,13-bis(isobutyrate)
- Name En
- Pubchem Id
- 15487600
- Smiles Canonical
- CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
- Molecular Formula
- C28H40O7
- Molecular Weight
- 488.6210
- Inchikey
- HHPIZKZZGUIAPH-WNMLQPOLSA-N
- Inchi
- InChI=1S/C28H40O7/c1-13(2)24(31)34-23-16(6)27(33)19-9-15(5)21(30)18(19)10-17(12-29)11-20(27)22-26(7,8)28(22,23)35-25(32)14(3)4/h9,11,13-14,16,18-20,22-23,29,33H,10,12H2,1-8H3/t16-,18-,19-,20+,22-,23-,27+,28-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)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
- 3.2290
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-deoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-deoxyphorbol 12,13-bis(isobutyrate)
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.
钝叶大戟DUN YE DA JIObtuseleaf Euphorbia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010325
Tcmid
52016891
Pub Chem
15487600
Tcmbank
TCMBANKIN026371
Etcm Ingredient
4-Deoxyphorbol 12,13-bis(isobutyrate)
Itcmdb Generated
ITX-INGREDIENT-60F627068D04ITX-INGREDIENT-D73E192C0DA4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O7/c1-13(2)24(31)34-23-16(6)27(33)19-9-15(5)21(30)18(19)10-17(12-29)11-20(27)22-26(7,8)28(22,23)35-25(32)14(3)4/h9,11,13-14,16,18-20,22-23,29,33H,10,12H2,1-8H3/t16-,18-,19-,20+,22-,23-,27+,28-/m1/s1
Mol Wt
488.6210000000003
Mol Log P
3.229000000000002
In Ch Ikey
HHPIZKZZGUIAPH-WNMLQPOLSA-N
Tcm Name
钝叶大戟
Tcm Name2
DUN YE DA JI
Mol2 Path
/TCM_database/2007_3d_all/05202.mol2
Reference
2365
Num Hdonors
2
Tcm Name En
Obtuseleaf Euphorbia*
Drug Likeness
0.452
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)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)C)C3C1(C4C=C(C(=O)C4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C
Molecular Weight
488.280
Molecular Formula
C28H40O7
Molecular Formula
C28H40O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.451