IngredientID 16750

Deoxymorellin

C33H38O6

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Herb: 3Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16750
Core Entity Id: 21788
Source Entity Count: 1
Preferred Name: Deoxymorellin
Name En
Pubchem Id: 635828
Smiles Canonical: C1(C([H])([H])[H])(C([H])([H])[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@]2(OC([H])([H])[H])C(=C([H])[C@@]([H])(C([H])([H])[C@]2(C([H])([H])[H])[H])C(C([H])([H])C([H])([H])\C( [H])=C(/C([H])([H])[H])\C([H])([H])[H])=O)C3=O)c3c4O[H])c4C([H])=C1[H]
Molecular Formula: C33H38O6
Molecular Weight: 530.6610
Inchikey: VZQQLPACAVHZQT-UHFFFAOYSA-N
Inchi: InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3
Isomeric Smiles: CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C
Cas Id
Ob Score
Mol Logp: 6.4481
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.4510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Deoxymorellin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Deoxymorellin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Deoxymorellin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deoxymorellin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Deoxymorellin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Deoxymorellin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

藤黄

Role

TCM_name

Source

TCMBank

Preferred

Name

TENG HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Gamboge Tree Resin

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-

Role

alias

Source

HERB_v2

Preferred

Name

1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, [1R-(1.alpha.,3a.beta.,5.alpha.,14aS*)]-

Role

alias

Source

HERB_v2

Preferred

Name

1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, [1R-(1.alpha.,3a.beta.,5.alpha.,14aS*)]-

Role

alias

Source

itcmdb_public

Preferred

Name

1064-34-2

Role

alias

Source

HERB_v2

Preferred

Name

1064-34-2

Role

alias

Source

itcmdb_public

Preferred

Name

12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dione

Role

alias

Source

itcmdb_public

Preferred

Name

12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229099

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229099

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7494

Role

alias

Source

HERB_v2

Preferred

Name

FS-7494

Role

alias

Source

itcmdb_public

Preferred

Name

Morellin, deoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Morellin, deoxy-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

藤黄TENG HUANGGamboge Tree Resin1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, [1R-(1.alpha.,3a.beta.,5.alpha.,14aS*)]-1064-34-212-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dione12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dioneCHEBI:229099FS-7494Morellin, deoxy-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023375

Npass

NPC282022

Tcmid

5195

Sym Map

SMIT23499

Pub Chem

635828

Tcmbank

TCMBANKIN049997

Etcm Ingredient

Deoxymorellin

Itcmdb Generated

ITX-INGREDIENT-50BCF6D76199ITX-INGREDIENT-955A90ECF52F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3

Mol Wt

530.6610000000003

Smiles

C1(C([H])([H])[H])(C([H])([H])[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@]2(OC([H])([H])[H])C(=C([H])[C@@]([H])(C([H])([H])[C@]2(C([H])([H])[H])[H])C(C([H])([H])C([H])([H])\C( [H])=C(/C([H])([H])[H])\C([H])([H])[H])=O)C3=O)c3c4O[H])c4C([H])=C1[H]

Mol Log P

6.448100000000007

Version

In Ch Ikey

VZQQLPACAVHZQT-UHFFFAOYSA-N

Suppress

Tcm Name

藤黄

Tcm Name2

TENG HUANG

Mol2 Path

/TCM_database/2003_3d_all/2177.mol2

Reference

1081, 1099, 1172

Num Hdonors

Tcm Name En

Gamboge Tree Resin

Drug Likeness

0.451

Num Hacceptors

Isomeric Smiles

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C

Canonical Smiles

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C

Herb Alias Names

1064-34-2Morellin, deoxy-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, [1R-(1.alpha.,3a.beta.,5.alpha.,14aS*)]-1,5-Methano-1H,7H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dioneCHEBI:229099FS-7494

Molecular Weight

530.270

Molecular Weight

530.6 g/mol

Molecular Formula

C33H38O6

Molecular Formula

C32H40O6

Molecular Formula

C33H38O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.918

Quantitative Estimate Of Drug Likeness（Qed）

0.451