ITCMDBv1
IngredientID 29725

Phorbol diester

C28H40O8

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29725
Core Entity Id
36221
Source Entity Count
1
Preferred Name
Phorbol diester
Name En
Pubchem Id
37783
Smiles Canonical
CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C
Molecular Formula
C28H40O8
Molecular Weight
504.6200
Inchikey
BQJRUJTZSGYBEZ-YVQNUNKESA-N
Inchi
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
Isomeric Smiles
CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C
Cas Id
Ob Score
Mol Logp
2.6321
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.3560
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Phorbol Diester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phorbol Diester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phorbol diester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phorbol diester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phorbol diester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
37558-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
37558-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
61557-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
61557-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17598
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17598
Role
alias
Source
itcmdb_public
Preferred
No
Name
PDBU
Role
alias
Source
HERB_v2
Preferred
No
Name
PDBU
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol 12,13-dibutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol 12,13-dibutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol 12,13-dibutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol dibutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol dibutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol-12,13-dibutyrate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate37558-16-061557-88-8CHEBI:17598PDBUPhorbol 12,13-dibutanoatePhorbol 12,13-dibutyratePhorbol dibutyratePhorbol-12,13-dibutyrate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039612
Npass
NPC171905
Tcmid
24809
Sym Map
SMIT02299
Tcm Id
1793
Pub Chem
37783
Tcmbank
TCMBANKIN016721

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
Mol Wt
504.6200000000003
Smiles
CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C
Mol Log P
2.6321
Version
v1,v2
In Ch Ikey
BQJRUJTZSGYBEZ-YVQNUNKESA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.356
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C
Canonical Smiles
CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C
Herb Alias Names
Phorbol 12,13-dibutyrate37558-16-0PDBUPhorbol dibutyratePhorbol 12,13-dibutanoatePhorbol-12,13-dibutyratePHORBOL12,13-DIBUTYRATE(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate61557-88-8CHEBI:17598
Molecular Formula
C28H40O8
Num Rotatable Bonds
7