IngredientID 25696

Massoniresinol

C20H24O8

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Herb: 3Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25696
Core Entity Id: 31756
Source Entity Count: 1
Preferred Name: Massoniresinol
Name En
Pubchem Id: 91885243
Smiles Canonical: COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)O)OC)O)O
Molecular Formula: C20H24O8
Molecular Weight: 392.4040
Inchikey: ZTWZAVCISGQPJH-AQNXPRMDSA-N
Inchi: InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O
Cas Id
Ob Score
Mol Logp: 0.8835
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.4900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(-)-Massoniresinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Massoniresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Massoniresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Massoniresinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Massoniresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

马尾松叶

Role

TCM_name

Source

TCMBank

Preferred

Name

MA WEI SONG YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Masson Pine Leaf:

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4R)-2-(4-HYDROXY-3-METHOXYPHENYL)-4-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-(HYDROXYMETHYL)OXOLANE-3,4-DIOL

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolane-3,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Furandiol,tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-, (2R,3S,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Furandiol,tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-, (2R,3S,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

96087-10-4

Role

alias

Source

itcmdb_public

Preferred

Name

96087-10-4

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948317

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948317

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9204

Role

alias

Source

HERB_v2

Preferred

Name

FS-9204

Role

alias

Source

itcmdb_public

Preferred

Name

3,3',4,4',8,8',9-heptahydroxy-7,9'-epoxylignan; 3,3'-di-me ether

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vladinol A

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-Massoniresinol马尾松叶MA WEI SONG YEMasson Pine Leaf:(2R,3S,4R)-2-(4-HYDROXY-3-METHOXYPHENYL)-4-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-(HYDROXYMETHYL)OXOLANE-3,4-DIOL(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolane-3,4-diol3,4-Furandiol,tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-, (2R,3S,4R)-96087-10-4AKOS032948317FS-92043,3',4,4',8,8',9-heptahydroxy-7,9'-epoxylignan; 3,3'-di-me ethervladinol A

Cross References

Trusted external identifiers retained for this final record.

Cas

96087-10-4

Herb

HBIN034535HBIN007076HBIN048146

Npass

NPC291269

Tcmid

1358133732

Sym Map

SMIT25316

Tcm Id

8383

Pub Chem

91885243

Tcmbank

TCMBANKIN041528TCMBANKIN028625TCMBANKIN061620

Etcm Ingredient

(-)-Massoniresinol

Itcmdb Generated

ITX-INGREDIENT-37E2EBB18C7EITX-INGREDIENT-A60C48CB69B4ITX-INGREDIENT-E411ACB6C8B0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1

Mol Wt

392.4040000000001

Smiles

COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)O)OC)O)O

Mol Log P

0.8834999999999995

Version

In Ch Ikey

ZTWZAVCISGQPJH-AQNXPRMDSA-N

Suppress

Tcm Name

马尾松叶

Tcm Name2

MA WEI SONG YE

Mol2 Path

/TCM_database/2007_3d_all/13588.mol2

Reference

1248, 152

Num Hdonors

Tcm Name En

Masson Pine Leaf:

Drug Likeness

0.49

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O

Canonical Smiles

COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)O)OC)O)O

Herb Alias Names

96087-10-4(2R,3S,4R)-2-(4-HYDROXY-3-METHOXYPHENYL)-4-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-(HYDROXYMETHYL)OXOLANE-3,4-DIOL(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolane-3,4-diolAKOS032948317FS-92043,4-Furandiol,tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-, (2R,3S,4R)-

Molecular Weight

392.150

Molecular Weight

392.4

Molecular Formula

C20H24O8

Molecular Formula

C20H24O8

Molecular Formula

C20H24O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.510

Quantitative Estimate Of Drug Likeness（Qed）

0.490