ITCMDBv1
IngredientID 38110

12-o-(2-methylbutyryl)phorbol-13-dodecanoate

C37H58O8

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Herb: 2Ingredient: 1Target: 5Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38110
Core Entity Id
61940
Source Entity Count
1
Preferred Name
12-o-(2-methylbutyryl)phorbol-13-dodecanoate
Name En
Pubchem Id
476549
Smiles Canonical
CCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO
Molecular Formula
C37H58O8
Molecular Weight
630.8630
Inchikey
HNUDFMQYCDPTHE-QPUDZDCCSA-N
Inchi
InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1
Isomeric Smiles
CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO
Cas Id
Ob Score
Mol Logp
5.9989
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
15
Drug Likeness
0.1140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
12-O-(2-Methylbutyryl)Phorbol-13-Dodecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-O-(2-Methylbutyryl)phorbol-13-dodecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-o-(2-methylbutyryl)phorbol-13-dodecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-(2-methylbutyryl)phorbol-13-dodecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-(2-methylbutyryl)phorbol-13-dodecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
250268-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
250268-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl dodecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl dodecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2375781
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2375781
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80947888
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80947888
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] dodecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] dodecanoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate250268-59-84a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl dodecanoateCHEMBL2375781DTXSID80947888Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] dodecanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000910
Npass
NPC22628
Tcmid
14194
Sym Map
SMIT16548
Pub Chem
476549
Tcmbank
TCMBANKIN047859
Etcm Ingredient
12-O-(2-Methylbutyryl)phorbol-13-dodecanoate
Itcmdb Generated
ITX-INGREDIENT-CDDE83DA31D2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1
Mol Wt
630.8630000000003
Smiles
CCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO
Mol Log P
5.998900000000009
Version
v1,v2
In Ch Ikey
HNUDFMQYCDPTHE-QPUDZDCCSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14201.mol2
Reference
3921
Num Hdonors
3
Drug Likeness
0.114
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO
Canonical Smiles
CCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO
Herb Alias Names
12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate250268-59-8Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] dodecanoateDodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl esterCHEMBL2375781DTXSID809478884a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl dodecanoate
Molecular Weight
630.410
Molecular Formula
C37H58O8
Molecular Formula
C37H58O8
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.114