ITCMDBv1
IngredientID 30746

Prostratin

C22H30O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Reference: 5Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30746
Core Entity Id
37355
Source Entity Count
1
Preferred Name
Prostratin
Name En
Pubchem Id
138114131
Smiles Canonical
CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C
Molecular Formula
C22H30O6
Molecular Weight
390.4760
Inchikey
BOJKFRKNLSCGHY-HXGSDTCMSA-N
Inchi
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.5301
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.4880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Prostratin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prostratin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prostratin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
渐尖澳杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN JIAN AO YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acuminate Aussiepoplar*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bR,8R,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]azulen-9a-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bR,8R,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]azulen-9a-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Deoxyphorbol 13-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Deoxyphorbol-13-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
60857-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
60857-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69818
Role
alias
Source
HERB_v2
Preferred
No
Name
KO94U6DIQ6
Role
alias
Source
itcmdb_public
Preferred
No
Name
KO94U6DIQ6
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-623310
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-623310
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stillingia Factor S7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stillingia Factor S7
Role
alias
Source
HERB_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

渐尖澳杨JIAN JIAN AO YANGAcuminate Aussiepoplar*(1aR,1bS,4aR,7aS,7bR,8R,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]azulen-9a-yl acetate12-Deoxyphorbol 13-acetate12-Deoxyphorbol-13-acetate60857-08-1CHEBI:69818KO94U6DIQ6NSC-623310Stillingia Factor S7[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040889
Tcmid
17944
Pub Chem
138114131454217
Tcmbank
TCMBANKIN036886

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
Mol Wt
390.4760000000001
Mol Log P
1.5301
In Ch Ikey
BOJKFRKNLSCGHY-HXGSDTCMSA-N
Tcm Name
渐尖澳杨
Tcm Name2
JIAN JIAN AO YANG
Mol2 Path
/TCM_database/2007_3d_all/17958.mol2
Reference
900
Num Hdonors
3
Tcm Name En
Acuminate Aussiepoplar*
Drug Likeness
0.488
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C
Canonical Smiles
CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C
Herb Alias Names
60857-08-112-Deoxyphorbol-13-acetate12-Deoxyphorbol 13-acetateCHEBI:69818(1aR,1bS,4aR,7aS,7bR,8R,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]azulen-9a-yl acetateStillingia Factor S7KO94U6DIQ6[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] acetateNSC-623310
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Num Rotatable Bonds
2