ITCMDBv1
IngredientID 31024

Pterosterone

C27H44O7

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Relationship Network

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

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Herb: 8Ingredient: 1Target: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31024
Core Entity Id
37667
Source Entity Count
1
Preferred Name
Pterosterone
Name En
Pubchem Id
441836
Smiles Canonical
CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)O
Molecular Formula
C27H44O7
Molecular Weight
480.6420
Inchikey
UMMBJCYNGLCGEF-OAUIFJKNSA-N
Inchi
InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
Isomeric Smiles
CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.7099
Num H Donors
6
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.3520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pterosterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterosterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
pterosterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
18089-44-6
Role
alias
Source
HERB_v2
Preferred
No
Name
18089-44-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BQN
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BQN
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08838
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08838
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8629
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087151
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK0H5764
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0H5764
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331641
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331641
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one18089-44-6AC1L9BQNC08838CHEBI:8629CHEMBL2087151CTK0H5764DTXSID20331641

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041216
Npass
NPC83744
Tcmid
18148
Sym Map
SMIT01586
Tcm Id
1479
Pub Chem
441836
Tcmbank
TCMBANKIN031257
Etcm Ingredient
Pterosterone
Itcmdb Generated
ITX-INGREDIENT-3506561F8C61

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
Mol Wt
480.6420000000002
Smiles
CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)O
Mol Log P
1.709900000000002
Version
v1,v2
In Ch Ikey
UMMBJCYNGLCGEF-OAUIFJKNSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.352
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O
Canonical Smiles
CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)O
Herb Alias Names
18089-44-6CHEBI:8629(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneCHEMBL2087151DTXSID20331641C08838(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneAC1L9BQNCTK0H5764
Molecular Weight
480.310
Molecular Weight
480.6 g/mol
Molecule Formula
C27H44O7
Molecular Formula
C27H44O7
Molecular Formula
C27H44O7
Molecular Formula
C27H44O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.654
Quantitative Estimate Of Drug Likeness（Qed）
0.330