ITCMDBv1
IngredientID 22012

Icterogenin

C35H52O6

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

Scalar fields from the final ingredient record.

Ingredient Id
22012
Core Entity Id
27651
Source Entity Count
1
Preferred Name
Icterogenin
Name En
Pubchem Id
45268134
Smiles Canonical
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C)C(=O)O)(C)C
Molecular Formula
C35H52O6
Molecular Weight
568.7950
Inchikey
NZQARWYKOBSGNY-SBVVXQNQSA-N
Inchi
InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9+/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C
Cas Id
Ob Score
Mol Logp
6.9021
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.2170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Icterogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Icterogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Icterogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
多穗破布木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI PO BU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Cordia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23-Hydroxy-22beta(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4beta-olean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
23-Hydroxy-22beta(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4beta-olean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Hydroxy-22beta-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-3-oxo-olean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Hydroxy-22beta-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-3-oxo-olean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
561-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
561-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonic acid, 2-methyl-, 22-ester with 22beta,24-dihydroxy-3-oxoolean-12-en-28-oic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonic acid, 2-methyl-, 22-ester with 22beta,24-dihydroxy-3-oxoolean-12-en-28-oic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 22beta,24-dihydroxy-3-oxo-, 22-(2-methylcrotonate), (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 22beta,24-dihydroxy-3-oxo-, 22-(2-methylcrotonate), (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 23-hydroxy-22-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (4beta,22beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 23-hydroxy-22-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (4beta,22beta)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

多穗破布木DUO SUI PO BU MUManyspike Cordia*(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid23-Hydroxy-22beta(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4beta-olean-12-en-28-oic acid24-Hydroxy-22beta-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-3-oxo-olean-12-en-28-oic acid561-47-7Crotonic acid, 2-methyl-, 22-ester with 22beta,24-dihydroxy-3-oxoolean-12-en-28-oic acid, (Z)-Olean-12-en-28-oic acid, 22beta,24-dihydroxy-3-oxo-, 22-(2-methylcrotonate), (Z)-Olean-12-en-28-oic acid, 23-hydroxy-22-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (4beta,22beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029978
Npass
NPC476889
Tcmid
10958
Pub Chem
452681346441270
Tcmbank
TCMBANKIN050373

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9+/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1
Mol Wt
568.7950000000004
Mol Log P
6.902100000000008
In Ch Ikey
NZQARWYKOBSGNY-SBVVXQNQSA-N
Tcm Name
多穗破布木
Tcm Name2
DUO SUI PO BU MU
Mol2 Path
/TCM_database/2007_3d_all/10960.mol2
Reference
4106
Num Hdonors
2
Tcm Name En
Manyspike Cordia*
Drug Likeness
0.217
Num Hacceptors
5
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C
Canonical Smiles
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C)C(=O)O)(C)C
Herb Alias Names
(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid561-47-724-Hydroxy-22beta-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-3-oxo-olean-12-en-28-oic acidOlean-12-en-28-oic acid, 22beta,24-dihydroxy-3-oxo-, 22-(2-methylcrotonate), (Z)-23-Hydroxy-22beta(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4beta-olean-12-en-28-oic acidCrotonic acid, 2-methyl-, 22-ester with 22beta,24-dihydroxy-3-oxoolean-12-en-28-oic acid, (Z)-Olean-12-en-28-oic acid, 23-hydroxy-22-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (4beta,22beta)-
Molecular Weight
568.8 g/mol
Molecular Formula
C35H52O6
Num Rotatable Bonds
4