IngredientID 5373

(3s,7r)-5,6-dehydro-1,7-bis(4-hydroxyphenyl)-4′′-de-o-methylcentrolobine

C19H20O3

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5373
Core Entity Id: 9161
Source Entity Count: 1
Preferred Name: (3s,7r)-5,6-dehydro-1,7-bis(4-hydroxyphenyl)-4′′-de-o-methylcentrolobine
Name En
Pubchem Id: 44584770
Smiles Canonical: C1C=CC(OC1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
Molecular Formula: C19H20O3
Molecular Weight: 296.3660
Inchikey: WNMSDVNIAXMQRI-MOPGFXCFSA-N
Inchi: InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1
Isomeric Smiles: C1C=C[C@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
Cas Id
Ob Score
Mol Logp: 4.1168
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 4
Drug Likeness: 0.8350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

"(3S,7R)-5,6-Dehydro-1,7-bis(4-hydroxyphenyl)-4""-de-O-meth-ylcentrolobine"

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,7R)-5,6-Dehydro-1,7-bis(4-hydroxyphenyl)-4"-de-O-meth-ylcentrolobine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,7r)-5,6-dehydro-1,7-bis(4-hydroxyphenyl)-4′′-de-o-methylcentrolobine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,7r)-5,6-dehydro-1,7-bis(4-hydroxyphenyl)-4′′-de-o-methylcentrolobine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

云南草蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN CAO KOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Galangal

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,7S)-5,6-Dehydro-4/'/'-de-O-methylcentrolobine

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,7S)-5,6-dehydro-4''-de-O-methylcentrolobine

Role

alias

Source

HERB_v2

Preferred

Name

227289-51-2

Role

alias

Source

itcmdb_public

Preferred

Name

227289-51-2

Role

alias

Source

HERB_v2

Preferred

Name

4-(2-((2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl)ethyl)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032962557

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962557

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL454764

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL454764

Role

alias

Source

HERB_v2

Preferred

Name

FS-8639

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8639

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

"(3S,7R)-5,6-Dehydro-1,7-bis(4-hydroxyphenyl)-4""-de-O-meth-ylcentrolobine"(3S,7R)-5,6-Dehydro-1,7-bis(4-hydroxyphenyl)-4"-de-O-meth-ylcentrolobine云南草蔻YUN NAN CAO KOUYunnan Galangal(3S,7S)-5,6-Dehydro-4/'/'-de-O-methylcentrolobine(3S,7S)-5,6-dehydro-4''-de-O-methylcentrolobine227289-51-24-(2-((2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl)ethyl)phenol4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenolAKOS032962557CHEMBL454764FS-8639

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009697

Npass

NPC265211

Tcmid

48814899

Pub Chem

44584770

Tcmbank

TCMBANKIN004153

Etcm Ingredient

"(3S,7R)-5,6-Dehydro-1,7-bis(4-hydroxyphenyl)-4""-de-O-meth-ylcentrolobine"

Itcmdb Generated

ITX-INGREDIENT-42DBEBD32A83ITX-INGREDIENT-948AA1E908FA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1

Mol Wt

296.366

Mol Log P

4.116800000000004

In Ch Ikey

WNMSDVNIAXMQRI-MOPGFXCFSA-N

Tcm Name

云南草蔻

Tcm Name2

YUN NAN CAO KOU

Mol2 Path

/TCM_database/2007_3d_all/04882.mol2

Reference

3048

Num Hdonors

Tcm Name En

Yunnan Galangal

Drug Likeness

0.835

Num Hacceptors

Isomeric Smiles

C1C=C[C@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O

Canonical Smiles

C1C=CC(OC1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O

Herb Alias Names

227289-51-2(3S,7S)-5,6-dehydro-4''-de-O-methylcentrolobine(3S,7S)-5,6-Dehydro-4/'/'-de-O-methylcentrolobine4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol4-(2-((2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl)ethyl)phenolCHEMBL454764AKOS032962557FS-8639

Molecular Weight

296.140

Molecular Formula

C19H20O3

Molecular Formula

C19H20O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.908

Quantitative Estimate Of Drug Likeness（Qed）

0.835