IngredientID 24801

Locin

C27H44O7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24801
Core Entity Id: 30760
Source Entity Count: 1
Preferred Name: Locin
Name En
Pubchem Id: 590475
Smiles Canonical: CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O
Molecular Formula: C27H44O7
Molecular Weight: 480.6420
Inchikey: GHPOHJMUQUXULM-UHFFFAOYSA-N
Inchi: InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3
Isomeric Smiles: CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O
Cas Id
Ob Score
Mol Logp: 2.2738
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.3930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Locin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Locin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

locin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.beta.-D-ribo-Hexopyranoside, (3.beta.,12.beta.,14.beta.,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-D-ribo-Hexopyranoside, (3.beta.,12.beta.,14.beta.,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-

Role

alias

Source

HERB_v2

Preferred

Name

102071-99-8

Role

alias

Source

itcmdb_public

Preferred

Name

102071-99-8

Role

alias

Source

HERB_v2

Preferred

Name

12,14,20-Trihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside #

Role

alias

Source

HERB_v2

Preferred

Name

12,14,20-Trihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside #

Role

alias

Source

itcmdb_public

Preferred

Name

6-((12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-2-methyloxane-3,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

6-[[12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

.beta.-D-ribo-Hexopyranoside, (3.beta.,12.beta.,14.beta.,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-102071-99-812,14,20-Trihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside #6-((12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-2-methyloxane-3,4-diol6-[[12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033466

Npass

NPC293111

Tcmid

12942

Pub Chem

590475

Tcmbank

TCMBANKIN037182

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3

Mol Wt

480.6420000000002

Smiles

CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O

Mol Log P

2.273800000000001

In Ch Ikey

GHPOHJMUQUXULM-UHFFFAOYSA-N

Mol2 Path

/TCM_database/2007_3d_all/12948.mol2

Reference

2498

Num Hdonors

Drug Likeness

0.393

Num Hacceptors

Isomeric Smiles

CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O

Canonical Smiles

CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O

Herb Alias Names

.beta.-D-ribo-Hexopyranoside, (3.beta.,12.beta.,14.beta.,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-6-[[12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol6-((12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-2-methyloxane-3,4-diol12,14,20-Trihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside #102071-99-8beta-D-ribo-Hexopyranoside, (3beta,12beta,14beta,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-

Molecular Weight

480.6 g/mol

Molecular Formula

C27H44O7

Molecular Formula

C27H44O7

Num Rotatable Bonds