IngredientID 24099

Lactiflorin

C23H26O10

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24099
Core Entity Id: 29971
Source Entity Count: 1
Preferred Name: Lactiflorin
Name En
Pubchem Id: 14605198
Smiles Canonical: C([H])([H])([H])[C@@]12[C@@]([H])([C@@]3(C([H])([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)C(O1)=O)C([H])([H])[C@]3(O[C@@]5([H])[C@]([H])(O6)O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C @]6([H])C2([H])[H]
Molecular Formula: C23H26O10
Molecular Weight: 462.4510
Inchikey: AGRYIZUKIKYUFX-DNITZUGTSA-N
Inchi: InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1
Isomeric Smiles: C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O
Cas Id
Ob Score: 49.1213
Mol Logp: -0.4693
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.5030
Polar Surface Area: 141.0000
Molecular Volume: 288.0000
Alogp: -1.0000

Names

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

Name

Lactiflorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lactiflorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lactiflorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lactiflorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

lactiflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茯苓

Role

TCM_name

Source

TCMBank

Preferred

Name

Poria cocos

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Lactiflorin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Lactiflorin

Role

alias

Source

HERB_v2

Preferred

Name

1361049-59-3

Role

alias

Source

HERB_v2

Preferred

Name

1361049-59-3

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962076

Role

alias

Source

TCMBank

Preferred

Name

AKOS040763657

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763657

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132792

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132792

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1078658

Role

alias

Source

TCMBank

Preferred

Name

CS-0134827

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0134827

Role

alias

Source

HERB_v2

Preferred

Name

DA-64845

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64845

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7629

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N7629

Role

alias

Source

HERB_v2

Preferred

Name

Lactiflorin

Role

alias

Source

TCMBank

Preferred

Name

MS-28496

Role

alias

Source

itcmdb_public

Preferred

Name

MS-28496

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

茯苓Poria cocos(+)-Lactiflorin1361049-59-3AKOS032962076AKOS040763657CHEBI:132792CHEMBL1078658CS-0134827DA-64845HY-N7629MS-28496[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

88623-95-4

Herb

HBIN032533

Npass

NPC5115

Tcmid

12434

Tcmsp

MOL001921

Sym Map

SMIT01478SMIT04264

Tcm Id

3086

Pub Chem

146051985318917

Tcmbank

TCMBANKIN037043

Etcm Ingredient

Lactiflorin

Itcmdb Generated

ITX-INGREDIENT-40B5217245FC

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1

Mol Wt

462.4510000000001

Smiles

C([H])([H])([H])[C@@]12[C@@]([H])([C@@]3(C([H])([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)C(O1)=O)C([H])([H])[C@]3(O[C@@]5([H])[C@]([H])(O6)O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C @]6([H])C2([H])[H]

37 Flag

C Count

Mol Log P

-0.4692999999999997

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

AGRYIZUKIKYUFX-DNITZUGTSA-N

Ob Score

49.12131675

Suppress

Tcm Name

茯苓

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/lactiflorin.mol2

Num Hdonors

Tcm Name En

Poria cocos

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)

Num H Donors

Drug Likeness

0.503

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Isomeric Smiles

C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O

Molecule Weight

462.452|462.49

Num H Acceptors

Canonical Smiles

CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O

Herb Alias Names

1361049-59-3(+)-Lactiflorin[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoateCHEBI:132792HY-N7629AKOS040763657DA-64845MS-28496CS-0134827

Molecular Weight

462.150

Molecular Volume

288

Molecular Weight

462

Molecule Formula

C23H26O10171

Molecular Formula

C23H26O10

Molecular Formula

C23H26O10

Molecular Formula

C23H26O10

Num Rotatable Bonds

Link Ingredient Id

1478.0

Num Rotatable Bonds

Molecular Polar Surface Area

141

Fda Maximum Daily Dose (Fdamdd)

0.018

Quantitative Estimate Of Drug Likeness（Qed）

0.503