IngredientID 20372

Glochidiol

C30H50O2

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20372
Core Entity Id: 25824
Source Entity Count: 1
Preferred Name: Glochidiol
Name En
Pubchem Id: 13969554
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C
Molecular Formula: C30H50O2
Molecular Weight: 442.7280
Inchikey: SWEUJTWPRYKNNX-DZEONHSJSA-N
Inchi: InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C
Cas Id
Ob Score
Mol Logp: 6.9956
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Glochidiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glochidiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glochidiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glochidiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

棰柱算盘子

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUI ZHU SUAN PAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Srilanka Glochidion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

Role

alias

Source

itcmdb_public

Preferred

Name

20(29)-lupene-1beta,3alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

20(29)-lupene-1beta,3alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

6610-56-6

Role

alias

Source

HERB_v2

Preferred

Name

6610-56-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962195

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962195

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67598

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67598

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318386

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318386

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3950

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3950

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-ene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-ene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

glochidiol

Role

alias

Source

TCMBank

Preferred

Name

lup-20(29)-ene-1beta,3alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

lup-20(29)-ene-1beta,3alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

3-epiglochidiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lup-20(29)-ene-1beta,3beta-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

Role

alias

Source

HERB_v2

Preferred

Name

1beta-Hydroxy-lupeol

Role

alias

Source

HERB_v2

Preferred

Name

20(29)-lupene-1beta,3beta-diol

Role

alias

Source

HERB_v2

Preferred

Name

29028-10-2

Role

alias

Source

itcmdb_public

Preferred

Name

3-Epiglochidiol

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3581953

Role

alias

Source

HERB_v2

Preferred

Name

Lup-20(29)-ene-1,3-diol, (1beta,3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

lup-20(29)-ene-1beta,3beta-diol

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

棰柱算盘子CHUI ZHU SUAN PAN ZISrilanka Glochidion(1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol20(29)-lupene-1beta,3alpha-diol6610-56-6AKOS032962195CHEBI:67598DTXSID701318386HY-N3950Lup-20(29)-ene-1,3-diollup-20(29)-ene-1beta,3alpha-diol3-epiglochidiolLup-20(29)-ene-1beta,3beta-diol(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol1beta-Hydroxy-lupeol20(29)-lupene-1beta,3beta-diol29028-10-2CHEMBL3581953Lup-20(29)-ene-1,3-diol, (1beta,3beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN027976HBIN008479HBIN033734

Npass

NPC132150NPC10031

Tcmid

85621308513086213902224835503

Sym Map

SMIT18143

Tcm Id

22779

Pub Chem

13969554138113878488250

Tcmbank

TCMBANKIN044895TCMBANKIN036634

Etcm Ingredient

Glochidiol

Itcmdb Generated

ITX-INGREDIENT-224F80B43685

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1

Mol Wt

442.7280000000002

Smiles

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C

Mol Log P

6.995600000000009

In Ch Ikey

SWEUJTWPRYKNNX-DZEONHSJSA-N

Tcm Name

棰柱算盘子

Tcm Name2

CHUI ZHU SUAN PAN ZI

Mol2 Path

/TCM_database/2007_3d_all/08563.mol2

Reference

4099, 5065

Num Hdonors

Tcm Name En

Srilanka Glochidion

Drug Likeness

0.429

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C

Herb Alias Names

6610-56-620(29)-lupene-1beta,3alpha-diollup-20(29)-ene-1beta,3alpha-diol(1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diolCHEBI:67598DTXSID701318386Lup-20(29)-ene-1,3-diolHY-N3950AKOS032962195

Molecular Weight

442.380

Molecular Weight

442.7 g/mol

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.852

Quantitative Estimate Of Drug Likeness（Qed）

0.429