IngredientID 24473

Leucosceptoside b

C36H48O19

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24473
Core Entity Id: 30391
Source Entity Count: 1
Preferred Name: Leucosceptoside b
Name En
Pubchem Id: 45027865
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Molecular Formula: C36H48O19
Molecular Weight: 784.7610
Inchikey: MVAABGYBPFHMAR-VOXDFDHYSA-N
Inchi: InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-4-7-20(38)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-5-8-22(47-2)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32?,33+,34-,35?,36?/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9450
Num H Donors: 9
Num H Acceptors: 19
Num Rotatable Bonds: 15
Drug Likeness: 0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Leucosceptoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leucosceptoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

leucosceptoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

leucosceptoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

83529-63-9

Role

alias

Source

HERB_v2

Preferred

Name

83529-63-9

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20661617

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20661617

Role

alias

Source

HERB_v2

Preferred

Name

NSC729645

Role

alias

Source

itcmdb_public

Preferred

Name

NSC729645

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside83529-63-9DTXSID20661617NSC729645

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033017

Npass

NPC49992

Tcmid

12720

Pub Chem

45027865

Tcmbank

TCMBANKIN039173

Etcm Ingredient

leucosceptoside B

Itcmdb Generated

ITX-INGREDIENT-A13A07F86751

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-4-7-20(38)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-5-8-22(47-2)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32?,33+,34-,35?,36?/m0/s1

Mol Wt

784.7610000000008

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Mol Log P

-1.944999999999995

In Ch Ikey

MVAABGYBPFHMAR-VOXDFDHYSA-N

Mol2 Path

/TCM_database/2007_3d_all/12726.mol2

Reference

5449

Num Hdonors

Drug Likeness

0.054

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Herb Alias Names

83529-63-9DTXSID20661617NSC729645NSC-7296452-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside

Molecular Weight

800.270

Molecular Formula

C36H48O20

Molecular Formula

C36H48O19

Molecular Formula

C36H48O19

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.006

Quantitative Estimate Of Drug Likeness（Qed）

0.038