IngredientID 38154

12-o-palmitoyl-16-hydroxyphorbol

C38H60O9

Relationship Network

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Herb: 3Ingredient: 1Target: 5Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38154
Core Entity Id: 62265
Source Entity Count: 1
Preferred Name: 12-o-palmitoyl-16-hydroxyphorbol
Name En
Pubchem Id: 57345613
Smiles Canonical: CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)CO)OC(=O)C)O)C
Molecular Formula: C38H60O9
Molecular Weight: 660.8890
Inchikey: DYHBGVHTKOPQDM-OAKFXPLISA-N
Inchi: InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35+,36-,37-,38-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCC(=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([C@@]4(C)CO)OC(=O)C)O)C
Cas Id
Ob Score
Mol Logp: 5.5055
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 18
Drug Likeness: 0.0850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

12-O-Palmitoyl-16-hydroxyphorbol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

12-O-Palmitoyl-16-hydroxyphorbol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

12-o-palmitoyl-16-hydroxyphorbol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

12-o-palmitoyl-16-hydroxyphorbol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

12-o-palmitoyl-16-hydroxyphorbol;12-o-palmitoyl-16-hydroxyphorbol-13-acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

油棕

Role

TCM_name

Source

TCMBank

Preferred

Name

YOU ZONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oilpalm

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL2012888

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2012888

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

12-o-palmitoyl-16-hydroxyphorbol;12-o-palmitoyl-16-hydroxyphorbol-13-acetate油棕YOU ZONGOilpalmCHEMBL2012888

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000955

Npass

NPC202191

Tcmid

25380

Pub Chem

57345613

Tcmbank

TCMBANKIN019301TCMBANKIN061066

Etcm Ingredient

12-O-Palmitoyl-16-hydroxyphorbol

Itcmdb Generated

ITX-INGREDIENT-85D55A8F8A46ITX-INGREDIENT-9A1E5963D96F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35+,36-,37-,38-/m1/s1

Mol Wt

660.8890000000002

Smiles

CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)CO)OC(=O)C)O)C[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])O[H])=C([H])[C@]3([H])[C@]2(O[H])[C@@](C([H])([H])[H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H ])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])([C@@]4(C([H])([H])O[H])C([H])([H])[H])[C@]34[H]

Mol Log P

5.505500000000008

In Ch Ikey

DYHBGVHTKOPQDM-OAKFXPLISA-N

Tcm Name

油棕

Tcm Name2

YOU ZONG

Mol2 Path

/TCM_database/2003_3d_all/6598.mol2

Reference

658

Num Hdonors

Tcm Name En

Oilpalm

Drug Likeness

0.085

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCCCCC(=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([C@@]4(C)CO)OC(=O)C)O)C

Canonical Smiles

CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)CO)OC(=O)C)O)C

Herb Alias Names

CHEMBL2012888

Molecular Weight

660.420

Molecular Weight

660.9 g/mol

Molecular Formula

C38H60O9

Molecular Formula

C38H60O9

Molecular Formula

C38H60O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.906

Quantitative Estimate Of Drug Likeness（Qed）

0.085