ITCMDBv1
IngredientID 28727

Orthosphenic acid

C30H48O5

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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28727
Core Entity Id
35116
Source Entity Count
1
Preferred Name
Orthosphenic acid
Name En
Pubchem Id
20056194
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H] )C([H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])O6)[C@@]([H])(C([H])([H])[H])[C@]16O[H]
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
JPAXVSRGFJVPEU-XCIUXINDSA-N
Inchi
InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
Cas Id
86632-20-4
Ob Score
24.1396
Mol Logp
5.6223
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.4460
Polar Surface Area
87.0000
Molecular Volume
363.0000
Alogp
5.0000

Names

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

Name
Orthosphenic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Orthosphenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orthosphenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orthosphenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
orthosphenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
orthosphenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracosane-11-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.0,.0,.0,.0,)tetracosane-11-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.0,.0,.0,.0,)tetracosane-11-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
86632-20-4
Role
alias
Source
HERB_v2
Preferred
No
Name
86632-20-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132615
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132615
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL515079
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL515079
Role
alias
Source
HERB_v2
Preferred
No
Name
orthosphenicacid
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

雷公藤Tripterygium wilfordii(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracosane-11-carboxylic acid(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.0,.0,.0,.0,)tetracosane-11-carboxylate(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-86632-20-4CHEBI:132615CHEMBL515079orthosphenicacid15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
86632-20-4
Herb
HBIN038355
Npass
NPC18536
Tcmid
1623427104
Tcmsp
MOL003197
Sym Map
SMIT00993
Pub Chem
20056194
Tcmbank
TCMBANKIN037800
Etcm Ingredient
orthosphenic acid
Itcmdb Generated
ITX-INGREDIENT-A2B3066B4DB7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1
Mol Wt
488.7090000000004
Cas Id
86632-20-4
Smiles
[C@]1([H])(O[H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H] )C([H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])O6)[C@@]([H])(C([H])([H])[H])[C@]16O[H]
37 Flag
37
C Count
30
Mol Log P
5.622300000000006
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JPAXVSRGFJVPEU-XCIUXINDSA-N
Ob Score
24.13959624.1395961424.14
Suppress
0
Tcm Name
雷公藤
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/orthosphenic acid.mol2
Reference
1572, 2798, 2799, 4378
Num Hdonors
3
Tcm Name En
Tripterygium wilfordii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Num H Donors
3
Drug Likeness
0.446
Num Hacceptors
4
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Isomeric Smiles
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
Molecule Weight
488.78
Num H Acceptors
5
Canonical Smiles
CC1C23CCC4C(C2CC(C1(OC3)O)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C
Herb Alias Names
86632-20-4(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acidCHEMBL515079CHEBI:1326152H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracosane-11-carboxylic acid(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.0,.0,.0,.0,)tetracosane-11-carboxylate(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracosane-11-carboxylate
Molecular Weight
488.350
Molecular Volume
363
Molecular Weight
489
Molecule Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
87
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.446