IngredientID 24814

Lomatin

C14H14O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 6Ingredient: 1Target: 12Links: 18

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24814
Core Entity Id: 30776
Source Entity Count: 1
Preferred Name: Lomatin
Name En
Pubchem Id: 44144278
Smiles Canonical: CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C
Molecular Formula: C14H14O4
Molecular Weight: 246.2620
Inchikey: BPBRRMGZTUDRDI-LDSJTTMQSA-N
Inchi: InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3
Isomeric Smiles: CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C
Cas Id: 117233-34-8
Ob Score: 13.6800
Mol Logp: -0.3084
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lomatin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lomatin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lomatin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Praeroside IV

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Praeroside IV

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Praerosideiv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Praerosideiv

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Praerosideiv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白花前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI HUA QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Whiteflower Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-(3'S)-lomatin

Role

alias

Source

HERB_v2

Preferred

Name

(-)-(3'S)-lomatin

Role

alias

Source

itcmdb_public

Preferred

Name

(9R)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(9R)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

1147-25-7

Role

alias

Source

itcmdb_public

Preferred

Name

1147-25-7

Role

alias

Source

HERB_v2

Preferred

Name

117233-34-8

Role

alias

Source

HERB_v2

Preferred

Name

117233-34-8

Role

alias

Source

itcmdb_public

Preferred

Name

5325-40-6

Role

alias

Source

HERB_v2

Preferred

Name

5325-40-6

Role

alias

Source

itcmdb_public

Preferred

Name

9-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO2,3-FCHROMEN-2-ONE

Role

alias

Source

HERB_v2

Preferred

Name

9-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO2,3-FCHROMEN-2-ONE

Role

alias

Source

itcmdb_public

Preferred

Name

9-Hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

9-Hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1159445

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1159445

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL503137

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL503137

Role

alias

Source

HERB_v2

Preferred

Name

CS-0891272

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0891272

Role

alias

Source

HERB_v2

Preferred

Name

HMS2205K21

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2205K21

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12069

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12069

Role

alias

Source

HERB_v2

Preferred

Name

MLS002473241

Role

alias

Source

HERB_v2

Preferred

Name

MLS002473241

Role

alias

Source

itcmdb_public

Preferred

Name

Praerosides IV

Role

alias

Source

HERB_v2

Preferred

Name

Praerosides IV

Role

alias

Source

itcmdb_public

Preferred

Name

SMR001397328

Role

alias

Source

HERB_v2

Preferred

Name

SMR001397328

Role

alias

Source

itcmdb_public

Preferred

Name

praeroside IV

Role

alias

Source

HERB_v2

Preferred

Name

praeroside IV

Role

alias

Source

itcmdb_public

Preferred

Name

praeroside iv

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Praeroside IVPraerosideiv白花前胡BAI HUA QIAN HUWhiteflower Hogfennel(-)-(3'S)-lomatin(9R)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one1147-25-7117233-34-85325-40-69-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO2,3-FCHROMEN-2-ONE9-Hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-oneCHEMBL1159445CHEMBL503137CS-0891272HMS2205K21HY-N12069MLS002473241Praerosides IVSMR001397328

Cross References

Trusted external identifiers retained for this final record.

Cas

117233-34-8

Herb

HBIN033485HBIN040639

Npass

NPC224543NPC87950

Tcmid

118321774530103

Tcmsp

MOL013090MOL013091

Sym Map

SMIT13788SMIT13789SMIT16110SMIT19061

Tcm Id

1659329524955

Pub Chem

44144278600670

Tcmbank

TCMBANKIN013693TCMBANKIN023532

Etcm Ingredient

Praeroside IV

Itcmdb Generated

ITX-INGREDIENT-CE0E9BFD9DE3ITX-INGREDIENT-F076C69FC154

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3InChI=1S/C20H24O9/c1-20(2)13(27-19-17(25)16(24)15(23)12(8-21)26-19)7-10-11(29-20)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1

Mol Wt

246.262408.4030000000001

Cas Id

117233-34-8

Smiles

CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C

Mol Log P

-0.30841.8674

Version

v1,v2

In Ch Ikey

BPBRRMGZTUDRDI-LDSJTTMQSA-NUJSHBYQGQRPVNO-UHFFFAOYSA-N

Ob Score

13.6813.6801229323.3598473323.36

Suppress

Tcm Name

白花前胡

Tcm Name2

BAI HUA QIAN HU

Mol2 Path

/TCM_database/2007_3d_all/17759.mol2

Reference

3356

Num Hdonors

Tcm Name En

Whiteflower Hogfennel

Drug Likeness

0.5040.721

Num Hacceptors

Isomeric Smiles

CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)CCC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

Molecule Weight

246.28408.44

Canonical Smiles

CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)CCC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C

Herb Alias Names

9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one1147-25-75325-40-69-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO2,3-FCHROMEN-2-ONECHEMBL503137(-)-(3'S)-lomatin9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-2-one9-Hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one9-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-2H,8H-PYRANO(2,3-F)CHROMEN-2-ONE

Molecular Weight

408.140

Molecular Weight

408.4

Molecular Formula

C20H24O9

Molecular Formula

C20H24O9

Molecular Formula

C14H14O4C20H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.135

Quantitative Estimate Of Drug Likeness（Qed）

0.504