ITCMDBv1
IngredientID 22756

Mangiferolic acid

C30H48O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22756
Core Entity Id
28477
Source Entity Count
1
Preferred Name
Mangiferolic acid
Name En
Pubchem Id
137705512
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C(=O)O[H])C([H])([H])C3([H ])[H])[C@@]34[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[H]
Molecular Formula
C30H48O3
Molecular Weight
456.7110
Inchikey
CYHOTEDWAOHQLA-AKGXXHIGSA-N
Inchi
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Cas Id
13878-92-7
Ob Score
18.6580
Mol Logp
7.2336
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isomangiferolic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomangiferolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomangiferolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomangiferolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomangiferolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomangiferolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangiferolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mangiferolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mangiferolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mangiferolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangiferolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
芒果树皮;芒果;琉璃草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MANG GUO SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mango Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E,6R)-6-((1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-methylhept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13878-92-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
13878-92-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4184-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4184-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9,19-Cyclolanost-24-en-26-oic acid, 3-hydroxy-, (3alpha,24E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanost-24-en-26-oic acid, 3-hydroxy-, (3alpha,24E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761900
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761900
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762020
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762020
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL552007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL552007
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL558710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL558710
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201315244
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201315244
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9305
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9305
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9429
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9429
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomangiferolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomangiferolate
Role
alias
Source
HERB_v2
Preferred
No
Name
mangiferolicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isomangiferolic Acid芒果树皮;芒果;琉璃草MANG GUO SHU PIMango Bark(E,6R)-6-((1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-methylhept-2-enoic acid(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid(E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid13878-92-74184-34-39,19-Cyclolanost-24-en-26-oic acid, 3-hydroxy-, (3alpha,24E)-AKOS040761900AKOS040762020CHEMBL552007CHEMBL558710DTXSID201315244FS-9305FS-9429Isomangiferolatemangiferolicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
13878-92-74184-34-3
Herb
HBIN030925HBIN034395
Tcmid
11522134753135831493
Tcmsp
MOL003773MOL004499
Sym Map
SMIT01228SMIT05794SMIT16427SMIT19325
Pub Chem
13770551214034465140344681459996014527009972726483
Tcmbank
TCMBANKIN005855TCMBANKIN056239
Etcm Ingredient
Isomangiferolic acidMangiferolic acid
Itcmdb Generated
ITX-INGREDIENT-14CCD6BD34A3ITX-INGREDIENT-763AAD324F5DITX-INGREDIENT-E762CB0C0FA1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
Mol Wt
456.7110000000003
Cas Id
13878-92-7
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C(=O)O[H])C([H])([H])C3([H ])[H])[C@@]34[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[H]CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Mol Log P
7.233600000000009
Version
v1,v2
In Ch Ikey
CYHOTEDWAOHQLA-AKGXXHIGSA-NCYHOTEDWAOHQLA-HCJSCJCOSA-N
Ob Score
18.65818.65821136.15936.159298836.159299
Suppress
01
Tcm Name
芒果树皮;芒果;琉璃草
Tcm Name2
MANG GUO SHU PI
Mol2 Path
/TCM_database/2003_3d_all/4457.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Mango Bark
Drug Likeness
0.429
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)CC[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C
Molecule Weight
442.75
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Herb Alias Names
13878-92-79,19-Cyclolanost-24-en-26-oic acid, 3-hydroxy-, (3alpha,24E)-(E,6R)-6-((1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-methylhept-2-enoic acid(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acidCHEMBL558710DTXSID201315244AKOS040761900FS-9429
Molecular Weight
442.340
Molecular Weight
456.7
Molecule Formula
C29H46O3
Molecular Formula
C29H46O3
Molecular Formula
C29H46O3C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
5
Link Ingredient Id
5794.0
Fda Maximum Daily Dose (Fdamdd)
0.8610.949
Quantitative Estimate Of Drug Likeness（Qed）
0.458