IngredientID 13986

Celahin c

C28H36O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13986
Core Entity Id: 18713
Source Entity Count: 1
Preferred Name: Celahin c
Name En
Pubchem Id: 10007243
Smiles Canonical: CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C
Molecular Formula: C28H36O10
Molecular Weight: 532.5860
Inchikey: SPZUYBGWJJYLAL-NHJLZMLCSA-N
Inchi: InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp: 2.5931
Num H Donors: 1
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.4300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Celahin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Celahin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Celahin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Celahin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

索拉姆

Role

TCM_name

Source

TCMBank

Preferred

Name

SUO LA MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prinos-like Salacia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate

Role

alias

Source

HERB_v2

Preferred

Name

((1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-Bis(acetyloxy)-6-((acetyloxy)methyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-Bis(acetyloxy)-6-((acetyloxy)methyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

173401-58-6

Role

alias

Source

itcmdb_public

Preferred

Name

173401-58-6

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50242201

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50242201

Role

alias

Source

itcmdb_public

Preferred

Name

C28H36O10

Role

alias

Source

HERB_v2

Preferred

Name

C28H36O10

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL507495

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL507495

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

索拉姆SUO LA MUPrinos-like Salacia((1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-Bis(acetyloxy)-6-((acetyloxy)methyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl benzoic acid173401-58-6BDBM50242201C28H36O10CHEMBL507495

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020022

Npass

NPC27377

Tcmid

3359

Pub Chem

10007243

Tcmbank

TCMBANKIN048891

Etcm Ingredient

Celahin C

Itcmdb Generated

ITX-INGREDIENT-8F1E08F6175F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m1/s1

Mol Wt

532.5860000000004

Mol Log P

2.593100000000001

In Ch Ikey

SPZUYBGWJJYLAL-NHJLZMLCSA-N

Tcm Name

索拉姆

Tcm Name2

SUO LA MU

Mol2 Path

/TCM_database/2007_3d_all/03359.mol2

Reference

4378

Num Hdonors

Tcm Name En

Prinos-like Salacia

Drug Likeness

0.43

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C

Canonical Smiles

CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C

Herb Alias Names

CHEMBL507495((1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-Bis(acetyloxy)-6-((acetyloxy)methyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl benzoic acid(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoateBDBM50242201C28H36O10173401-58-6

Molecular Weight

532.230

Molecular Weight

532.6 g/mol

Molecular Formula

C28H36O10

Molecular Formula

C28H36O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.060

Quantitative Estimate Of Drug Likeness（Qed）

0.430