IngredientID 2777

(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol

C21H24O7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2777
Core Entity Id: 6275
Source Entity Count: 1
Preferred Name: (2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol
Name En
Pubchem Id: 11463373
Smiles Canonical: COC1=CC(=CC2=C1OCO2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
Molecular Formula: C21H24O7
Molecular Weight: 388.4160
Inchikey: IUWDYVPWRWCWQD-HZPDHXFCSA-N
Inchi: InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3/t15-,16-/m1/s1
Isomeric Smiles: COC1=CC(=CC2=C1OCO2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO
Cas Id
Ob Score
Mol Logp: 2.1548
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 8
Drug Likeness: 0.7170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methyl-enedioxybenzyl)butane-1,4-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methyl-enedioxybenzyl)butane-1,4-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

蒙自草胡椒

Role

TCM_name

Source

TCMBank

Preferred

Name

MENG ZI CAO HU JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mengzi Peperomia*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methyl-enedioxybenzyl)butane-1,4-diol蒙自草胡椒MENG ZI CAO HU JIAOMengzi Peperomia*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006699

Npass

NPC54571

Tcmid

14003

Pub Chem

11463373

Tcmbank

TCMBANKIN009351

Etcm Ingredient

(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methyl-enedioxybenzyl)butane-1,4-diol

Itcmdb Generated

ITX-INGREDIENT-0A7D96D91EDCITX-INGREDIENT-54DD33F1617F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3/t15-,16-/m1/s1

Mol Wt

388.4160000000001

Mol Log P

2.154799999999999

In Ch Ikey

IUWDYVPWRWCWQD-HZPDHXFCSA-N

Tcm Name

蒙自草胡椒

Tcm Name2

MENG ZI CAO HU JIAO

Mol2 Path

/TCM_database/2007_3d_all/14010.mol2

Reference

4733

Num Hdonors

Tcm Name En

Mengzi Peperomia*

Drug Likeness

0.717

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC2=C1OCO2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO

Canonical Smiles

COC1=CC(=CC2=C1OCO2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO

Molecular Weight

388.150

Molecular Formula

C21H24O7

Molecular Formula

C21H24O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.243

Quantitative Estimate Of Drug Likeness（Qed）

0.717