IngredientID 14943

Coagulin q

C34H52O10

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14943
Core Entity Id: 19774
Source Entity Count: 1
Preferred Name: Coagulin q
Name En
Pubchem Id: 10100411
Smiles Canonical: CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C
Molecular Formula: C34H52O10
Molecular Weight: 620.7800
Inchikey: RTAGBZHBBMSCPX-PUBYPCKASA-N
Inchi: InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h13,19-29,31,35-39,41H,6-12,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1
Isomeric Smiles: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](C[C@@H]([C@]45C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C
Cas Id
Ob Score
Mol Logp: 2.1242
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Coagulin Q

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Coagulin Q

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Coagulin q

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Coagulin q

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

催眠睡茄

Role

TCM_name

Source

TCMBank

Preferred

Name

CUI MIAN SHUI QIE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Somniferous Withania

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Coagulin Q

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Coagulin Q

Role

alias

Source

HERB_v2

Preferred

Name

261637-26-7

Role

alias

Source

itcmdb_public

Preferred

Name

261637-26-7

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-4,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-1,20,22-trihydroxy-, delta-lactone, (1alpha,3beta,22R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-4,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-1,20,22-trihydroxy-, delta-lactone, (1alpha,3beta,22R)-

Role

alias

Source

HERB_v2

Preferred

Name

MX8C587WWF

Role

alias

Source

HERB_v2

Preferred

Name

MX8C587WWF

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-MX8C587WWF

Role

alias

Source

HERB_v2

Preferred

Name

UNII-MX8C587WWF

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

催眠睡茄CUI MIAN SHUI QIESomniferous Withania(+)-Coagulin Q261637-26-7Ergosta-4,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-1,20,22-trihydroxy-, delta-lactone, (1alpha,3beta,22R)-MX8C587WWFUNII-MX8C587WWF

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021185

Npass

NPC205553

Tcmid

3859

Pub Chem

10100411162623730

Tcmbank

TCMBANKIN040806

Etcm Ingredient

Coagulin Q

Itcmdb Generated

ITX-INGREDIENT-6C3BAF8503CF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h13,19-29,31,35-39,41H,6-12,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1

Mol Wt

620.7800000000005

Mol Log P

2.124200000000001

In Ch Ikey

RTAGBZHBBMSCPX-PUBYPCKASA-N

Tcm Name

催眠睡茄

Tcm Name2

CUI MIAN SHUI QIE

Mol2 Path

/TCM_database/2007_3d_all/03859.mol2

Reference

Coagulin Q

Num Hdonors

Tcm Name En

Somniferous Withania

Drug Likeness

0.198

Num Hacceptors

Isomeric Smiles

CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](C[C@@H]([C@]45C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C

Canonical Smiles

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CCC5=CC(CC(C45C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C

Herb Alias Names

(+)-Coagulin QMX8C587WWFUNII-MX8C587WWF261637-26-7Ergosta-4,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-1,20,22-trihydroxy-, delta-lactone, (1alpha,3beta,22R)-ERGOSTA-4,24-DIEN-26-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,20,22-TRIHYDROXY-, .DELTA.-LACTONE, (1.ALPHA.,3.BETA.,22R)-

Molecular Weight

620.360

Molecular Weight

620.8 g/mol

Molecular Formula

C34H52O10

Molecular Formula

C34H52O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.690

Quantitative Estimate Of Drug Likeness（Qed）

0.198