ITCMDBv1
IngredientID 26647

Morellin

C33H36O7

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Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26647
Core Entity Id
32808
Source Entity Count
1
Preferred Name
Morellin
Name En
Pubchem Id
71306322
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@]([C@@]([H])(C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)([C@]3(C([H])([H])\C([H])=C(\C([H])([H])[H ])/C(=O)[H])C4=O)C(=C([H])[C@]24[H])C5=O)c5c6O[H])c6C([H])=C1[H]
Molecular Formula
C33H36O7
Molecular Weight
544.6440
Inchikey
COQAPWLZSHQTKA-MSDOJSJISA-N
Inchi
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C
Cas Id
Ob Score
44.9832
Mol Logp
5.6271
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.2920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Morellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
morellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藤黄树;藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG SHU;TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hanbury Garcinia*;Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1183-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1183-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,5-trimethyl-1-cyclohex
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6995
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6995
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801319149
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801319149
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomorellin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomorellin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC4881
Role
alias
Source
TCMBank
Preferred
No
Name
Q27107387
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107387
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藤黄树;藤黄TENG HUANG SHU;TENG HUANGHanbury Garcinia*;Gamboge Tree Resin(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal1183-12-63,5,5-trimethyl-1-cyclohexCHEBI:6995DTXSID801319149IsomorellinNSC4881Q27107387

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035741
Npass
NPC210544
Tcmid
14960
Tcm Id
2550
Pub Chem
7130632278358492
Tcmbank
TCMBANKIN025884TCMBANKIN052982
Etcm Ingredient
Morellin
Itcmdb Generated
ITX-INGREDIENT-9B362CBFED86

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1
Mol Wt
544.6440000000002
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@]([C@@]([H])(C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)([C@]3(C([H])([H])\C([H])=C(\C([H])([H])[H ])/C(=O)[H])C4=O)C(=C([H])[C@]24[H])C5=O)c5c6O[H])c6C([H])=C1[H]CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C=O)O)C=CC(O2)(C)C)C
Mol Log P
5.627100000000006
In Ch Ikey
COQAPWLZSHQTKA-MSDOJSJISA-N
Ob Score
44.98316407
Tcm Name
藤黄树;藤黄
Tcm Name2
TENG HUANG SHU;TENG HUANG
Mol2 Path
/TCM_database/2003_3d_all/5994.mol2
Reference
6, 658, 4487,6658
Num Hdonors
1
Tcm Name En
Hanbury Garcinia*;Gamboge Tree Resin
Drug Likeness
0.292
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)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)O)C=CC(O2)(C)C)C
Herb Alias Names
1183-12-6(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enalIsomorellin(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enalCHEBI:6995DTXSID801319149Q27107387
Molecular Weight
544.250
Molecular Weight
544.6 g/mol
Molecular Formula
C33H36O7
Molecular Formula
C33H36O7
Molecular Formula
C33H36O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.292