IngredientID 29710

Phorbol

C20H28O6

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29710
Core Entity Id: 36206
Source Entity Count: 1
Preferred Name: Phorbol
Name En
Pubchem Id: 442070
Smiles Canonical: [C@@]12(O[H])[C@]([H])([C@@]3([H])[C@@](C3(C([H])([H])[H])C([H])([H])[H])(O[H])[C@@](O[H])([H])[C@]1(C([H])([H])[H])[H])C([H])=C(C([H])([H])O[H])C([H])([H])[C@](O[H])(C(=O)C(C([H])([H])[H])=C4[H])[C@] 24[H]
Molecular Formula: C20H28O6
Molecular Weight: 364.4380
Inchikey: QGVLYPPODPLXMB-UBTYZVCOSA-N
Inchi: InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/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@]4(CC(=C3)CO)O)C)O)O)O
Cas Id: 17673-25-5
Ob Score: 46.8058
Mol Logp: -0.0699
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.4160
Polar Surface Area: 118.0000
Molecular Volume: 257.0000
Alogp: -1.0000

Names

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

Name

Phorbol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phorbol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phorbol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

phorbol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phorbol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

巴豆

Role

TCM_name

Source

TCMBank

Preferred

Name

Croton tiglium

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one

Role

alias

Source

TCMBank

Preferred

Name

(4aR,7bR,8R,9R,9aR)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one

Role

alias

Source

TCMBank

Preferred

Name

1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

1,1abeta,1balpha,4,4a,7abeta,7b,8,9,9a-decahydro-4aalpha,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa(3,4)benz[1,2-e]azulen-5-one

Role

alias

Source

TCMBank

Preferred

Name

17673-25-5

Role

alias

Source

itcmdb_public

Preferred

Name

17673-25-5

Role

alias

Source

TCMBank

Preferred

Name

17673-25-5

Role

alias

Source

HERB_v2

Preferred

Name

4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on

Role

alias

Source

TCMBank

Preferred

Name

4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one

Role

alias

Source

TCMBank

Preferred

Name

4-.beta.-Phorbol

Role

alias

Source

TCMBank

Preferred

Name

4-beta-Phorbol

Role

alias

Source

HERB_v2

Preferred

Name

4.b.-Phorbol

Role

alias

Source

TCMBank

Preferred

Name

4beta,9alpha,1 2beta,13alpha,20-pentahydroxy-1,6-tigliadien-3-one

Role

alias

Source

TCMBank

Preferred

Name

4beta,9alpha,12beta,13alpha,20-Pentahydroxytiglia-1,6-dien-3-one

Role

alias

Source

TCMBank

Preferred

Name

4beta-Phorbol

Role

alias

Source

itcmdb_public

Preferred

Name

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,6,8-tetramethyl-, (1aR-(1aalpha,1beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9a alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-

Role

alias

Source

TCMBank

Preferred

Name

AIDS001981

Role

alias

Source

TCMBank

Preferred

Name

C09155

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 694

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 694

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 694

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8116

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8116

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8116

Role

alias

Source

HERB_v2

Preferred

Name

HSDB 4328

Role

alias

Source

TCMBank

Preferred

Name

HSDB 4328

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 4328

Role

alias

Source

HERB_v2

Preferred

Name

Isophorbol

Role

alias

Source

itcmdb_public

Preferred

Name

Isophorbol

Role

alias

Source

HERB_v2

Preferred

Name

LMPR01040097

Role

alias

Source

TCMBank

Preferred

Name

LS-7659

Role

alias

Source

TCMBank

Preferred

Name

NSC 154778

Role

alias

Source

TCMBank

Preferred

Name

P8893_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Phorbol

Role

alias

Source

TCMBank

Preferred

Name

SMP2_000151

Role

alias

Source

TCMBank

Preferred

Name

UNII-XUZ76S9127

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-XUZ76S9127

Role

alias

Source

HERB_v2

Preferred

Name

[1aR-(1aalpha,1bbeta,4 abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)]-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz[1,2-e]azulen-5-one

Role

alias

Source

TCMBank

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.峻下逐水药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

drastic (purgative) water-expelling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

洋葱;巨杉;红剪秋罗;巴豆;星天牛;北美红杉;大戟科;聚杉

Role

TCM_name

Source

TCMBank

Preferred

Name

YANG CONG;Purging Croton;HONG JIAN QIU LUO;BA DOU;Sapium spp;BEI MEI HONG SHAN;Euphorbia spp. (Euphorbiaceae);JU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Onion;Giant Sequoia ;Purging Croton;

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

巴豆Croton tiglium(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one(4aR,7bR,8R,9R,9aR)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1,1abeta,1balpha,4,4a,7abeta,7b,8,9,9a-decahydro-4aalpha,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa(3,4)benz[1,2-e]azulen-5-one17673-25-54,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one4-.beta.-Phorbol4-beta-Phorbol4.b.-Phorbol4beta,9alpha,1 2beta,13alpha,20-pentahydroxy-1,6-tigliadien-3-one4beta,9alpha,12beta,13alpha,20-Pentahydroxytiglia-1,6-dien-3-one4beta-Phorbol5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,6,8-tetramethyl-, (1aR-(1aalpha,1beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9a alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-AIDS001981C09155CCRIS 694CHEBI:8116HSDB 4328IsophorbolLMPR01040097LS-7659NSC 154778P8893_SIGMASMP2_000151UNII-XUZ76S9127[1aR-(1aalpha,1bbeta,4 abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)]-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz[1,2-e]azulen-5-one3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal洋葱;巨杉;红剪秋罗;巴豆;星天牛;北美红杉;大戟科;聚杉YANG CONG;Purging Croton;HONG JIAN QIU LUO;BA DOU;Sapium spp;BEI MEI HONG SHAN;Euphorbia spp. (Euphorbiaceae);JU SHANCommon Onion;Giant Sequoia ;Purging Croton;

Cross References

Trusted external identifiers retained for this final record.

Cas

17673-25-5

Hit

C0701

Herb

HBIN039593

Npass

NPC163004

Tcmid

17167

Tcmsp

MOL001638

Sym Map

SMIT01566SMIT04021

Tcm Id

1794

Pub Chem

442070

Tcmbank

TCMBANKIN041844TCMBANKIN056943

Etcm Ingredient

phorbol

Itcmdb Generated

ITX-INGREDIENT-4B345A17ECE3ITX-INGREDIENT-61F741F2A41F

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

Mol Wt

364.438

Cas Id

17673-25-5

Smiles

[C@@]12(O[H])[C@]([H])([C@@]3([H])[C@@](C3(C([H])([H])[H])C([H])([H])[H])(O[H])[C@@](O[H])([H])[C@]1(C([H])([H])[H])[H])C([H])=C(C([H])([H])O[H])C([H])([H])[C@](O[H])(C(=O)C(C([H])([H])[H])=C4[H])[C@] 24[H]

37 Flag

C Count

Mol Log P

-0.06990000000000013

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QGVLYPPODPLXMB-UBTYZVCOSA-N

Ob Score

46.80583529

Suppress

Tcm Name

巴豆

Tcm Name2

YANG CONG;Purging Croton;HONG JIAN QIU LUO;BA DOU;Sapium spp;BEI MEI HONG SHAN;Euphorbia spp. (Euphorbiaceae);JU SHAN

Mol2 Path

/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/巴豆/Structures/phorbol.mol2

Reference

Num Hdonors

Tcm Name En

Croton tiglium

Level1 Name

3.泻下药(13-13)

Level2 Name

3.峻下逐水药(7-7)

Num H Donors

Drug Likeness

0.416

Num Hacceptors

Level1 Name En

purgative medicinal

Level2 Name En

drastic (purgative) water-expelling medicinal

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@]4(CC(=C3)CO)O)C)O)O)O

Molecule Weight

364.48

Num H Acceptors

Canonical Smiles

CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O

Herb Alias Names

17673-25-54-beta-PhorbolIsophorbolCCRIS 694UNII-XUZ76S91274-.beta.-PhorbolCHEBI:81164beta-PhorbolHSDB 4328

Molecular Weight

364.190

Molecular Volume

257

Molecular Weight

364

Molecule Formula

C20H28O6

Molecular Formula

C20H28O6

Molecular Formula

C20H28O6

Molecular Formula

C20H28O6

Num Rotatable Bonds

Link Ingredient Id

1566.0

Num Rotatable Bonds

Molecular Polar Surface Area

118

Fda Maximum Daily Dose (Fdamdd)

0.759

Quantitative Estimate Of Drug Likeness（Qed）

0.416