Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5488
- Core Entity Id
- 9292
- Source Entity Count
- 1
- Preferred Name
- 4,20-dideoxyphorbol 12,13-bis(isobutyrate)
- Name En
- Pubchem Id
- 15487598
- Smiles Canonical
- CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4CC(=C3)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C
- Molecular Formula
- C28H40O6
- Molecular Weight
- 472.6220
- Inchikey
- KVMGTXYOMRXERQ-HLJWNXLPSA-N
- Inchi
- InChI=1S/C28H40O6/c1-13(2)24(30)33-23-17(7)27(32)19-12-16(6)21(29)18(19)10-15(5)11-20(27)22-26(8,9)28(22,23)34-25(31)14(3)4/h11-14,17-20,22-23,32H,10H2,1-9H3/t17-,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)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2566
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,20-Dideoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,20-dideoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,20-dideoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,20-dideoxyphorbol 12,13-bis(isobutyrate)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009849
Tcmid
5475
Pub Chem
15487598
Tcmbank
TCMBANKIN049476
Etcm Ingredient
4,20-Dideoxyphorbol 12,13-bis(isobutyrate)
Itcmdb Generated
ITX-INGREDIENT-C3EE8481DA0F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O6/c1-13(2)24(30)33-23-17(7)27(32)19-12-16(6)21(29)18(19)10-15(5)11-20(27)22-26(8,9)28(22,23)34-25(31)14(3)4/h11-14,17-20,22-23,32H,10H2,1-9H3/t17-,18+,19-,20+,22-,23-,27+,28-/m1/s1
Mol Wt
472.6220000000002
Smiles
CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4CC(=C3)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C
Mol Log P
4.256600000000003
In Ch Ikey
KVMGTXYOMRXERQ-HLJWNXLPSA-N
Mol2 Path
/TCM_database/2007_3d_all/05476.mol2
Reference
2365
Num Hdonors
1
Drug Likeness
0.486
Num Hacceptors
6
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)C)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)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C
Molecular Weight
460.280
Molecular Formula
C27H40O6
Molecular Formula
C28H40O6
Molecular Formula
C28H40O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.494