IngredientID 173

22alpha-hydroxyerythrodiol

C30H50O3

Relationship Network

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

Click a node to open it in a new tab

Herb: 3Ingredient: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 173
Core Entity Id: 1707
Source Entity Count: 1
Preferred Name: 22alpha-hydroxyerythrodiol
Name En
Pubchem Id: 21594154
Smiles Canonical: CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)CO)C)C)(C)C)O)C)C
Molecular Formula: C30H50O3
Molecular Weight: 458.7270
Inchikey: YXTURDGNXCWFHX-NEPODAOMSA-N
Inchi: InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp: 6.1121
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

22alpha-Hydroxyerythrodiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

22alpha-hydroxyerythrodiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

22alpha-hydroxyerythrodiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

22alpha-hydroxyerythrodiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3Beta,22Alpha)-olean-12-en-3,22,28-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(3Beta,22Alpha)-olean-12-en-3,22,28-triol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

Role

alias

Source

HERB_v2

Preferred

Name

20475-26-7

Role

alias

Source

HERB_v2

Preferred

Name

20475-26-7

Role

alias

Source

itcmdb_public

Preferred

Name

22α-hydroxyerythrodiol

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:191761

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191761

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201287548

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201287548

Role

alias

Source

itcmdb_public

Preferred

Name

J-501182

Role

alias

Source

HERB_v2

Preferred

Name

J-501182

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-3,22,28-triol, (3I(2),22I+/-)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-3,22,28-triol, (3I(2),22I+/-)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3Beta,22Alpha)-olean-12-en-3,22,28-triol(3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol20475-26-722α-hydroxyerythrodiolCHEBI:191761DTXSID201287548J-501182Olean-12-ene-3,22,28-triol, (3I(2),22I+/-)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003679

Tcmid

1009531190

Pub Chem

2159415473810233

Tcmbank

TCMBANKIN048031

Etcm Ingredient

22alpha-Hydroxyerythrodiol

Itcmdb Generated

ITX-INGREDIENT-90CC8BDBBB96

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

Mol Wt

458.7270000000003

Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)CO)C)C)(C)C)O)C)C

Mol Log P

6.112100000000009

In Ch Ikey

YXTURDGNXCWFHX-NEPODAOMSA-N

Mol2 Path

/TCM_database/2003_3d_all/4052.mol2

Reference

Num Hdonors

Drug Likeness

0.415

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)C)C)(C)C)O

Canonical Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)CO)C)C)(C)C)O)C)C

Herb Alias Names

20475-26-7CHEBI:191761DTXSID201287548(3Beta,22Alpha)-olean-12-en-3,22,28-triolJ-501182Olean-12-ene-3,22,28-triol, (3I(2),22I+/-)-(3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

Molecular Weight

472.360

Molecular Weight

458.7 g/mol

Molecular Formula

C30H48O4

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.972

Quantitative Estimate Of Drug Likeness（Qed）

0.397