ITCMDBv1
IngredientID 17161

Dihydroisomorellin

C33H38O7

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17161
Core Entity Id
22244
Source Entity Count
1
Preferred Name
Dihydroisomorellin
Name En
Pubchem Id
101304462
Smiles Canonical
C1([H])=C([H])C(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(C4=O)C([H])([H])\C([H ])=C(\C([H])=O)/C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]24[H])C5=O)c5c6O[H])c16
Molecular Formula
C33H38O7
Molecular Weight
546.6600
Inchikey
ORNMPVMTDJIPQS-NXABCWRFSA-N
Inchi
InChI=1S/C33H38O7/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/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1O[C@@]45C(C3=O)C[C@H]6CC4C(O[C@@]5(C6=O)C/C=C(\C)/C=O)(C)C)O)C=CC(O2)(C)C)C
Cas Id
Ob Score
Mol Logp
5.7070
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.2870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dihydroisomorellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroisomorellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroisomorellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroisomorellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-((2R,17R,19S)-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-tetraen-19-yl)-2-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-[(2R,17R,19S)-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-tetraen-19-yl]-2-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1064-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1064-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-((2E)-3-Methyl-4-oxobut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0.0.0.0]docosa-4(13),5,9,11-tetraene-14,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
19-((2E)-3-Methyl-4-oxobut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0.0.0.0]docosa-4(13),5,9,11-tetraene-14,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3809753
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3809753
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藤黄TENG HUANGGamboge Tree Resin(E)-4-((2R,17R,19S)-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-tetraen-19-yl)-2-methylbut-2-enal(E)-4-[(2R,17R,19S)-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-tetraen-19-yl]-2-methylbut-2-enal1064-70-619-((2E)-3-Methyl-4-oxobut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0.0.0.0]docosa-4(13),5,9,11-tetraene-14,18-dioneCHEMBL3809753

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023906
Tcmid
5650
Pub Chem
10130446216078255
Tcmbank
TCMBANKIN037442
Etcm Ingredient
Dihydroisomorellin
Itcmdb Generated
ITX-INGREDIENT-2111D47744A3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H38O7/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/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1
Mol Wt
546.6600000000002
Smiles
C1([H])=C([H])C(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(C4=O)C([H])([H])\C([H ])=C(\C([H])=O)/C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]24[H])C5=O)c5c6O[H])c16
Mol Log P
5.707000000000007
In Ch Ikey
ORNMPVMTDJIPQS-NXABCWRFSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2003_3d_all/2343.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.287
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1O[C@@]45C(C3=O)C[C@H]6CC4C(O[C@@]5(C6=O)C/C=C(\C)/C=O)(C)C)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC45C(C3=O)CC6CC4C(OC5(C6=O)CC=C(C)C=O)(C)C)O)C=CC(O2)(C)C)C
Herb Alias Names
(E)-4-((2R,17R,19S)-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-tetraen-19-yl)-2-methylbut-2-enal(E)-4-[(2R,17R,19S)-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-tetraen-19-yl]-2-methylbut-2-enalCHEMBL38097531064-70-619-((2E)-3-Methyl-4-oxobut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0<2,15>.0<2,19>.0<4,13>.0<6,11>]docosa-4(13),5,9,11-tetraene-14,18-dione
Molecular Weight
546.260
Molecular Weight
546.6 g/mol
Molecular Formula
C33H38O7
Molecular Formula
C33H38O7
Molecular Formula
C33H38O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.287