IngredientID 34188

Sugetriol triacetate

C21H30O6

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Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34188
Core Entity Id: 41196
Source Entity Count: 1
Preferred Name: Sugetriol triacetate
Name En
Pubchem Id: 101625871
Smiles Canonical: [C@@]1([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@]2(C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]2([H])C([H])([H])[H])[C@]3([H])OC(C([H])([H])[H])=O)C3=C1C( [H])([H])[H]
Molecular Formula: C21H30O6
Molecular Weight: 378.4650
Inchikey: LCYMMMXHRHJXJB-ZHOQLOPFSA-N
Inchi: InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3/t11-,15-,16+,17+,19+,21+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](C[C@]13C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Cas Id: 17928-62-0
Ob Score
Mol Logp: 3.1839
Num H Donors: 0
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.4260
Polar Surface Area: 79.0000
Molecular Volume: 271.0000
Alogp: 2.0000

Names

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

Name

Sugetriol triacetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sugetriol triacetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sugetriol triacetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

sugetriol triacetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

香附

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANH FU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17928-62-0

Role

alias

Source

HERB_v2

Preferred

Name

17928-62-0

Role

alias

Source

itcmdb_public

Preferred

Name

3H-3a,7-Methanoazulene-2,5,8-triol, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, 2,5,8-triacetate, (2S,3aR,4S,5S,7S,8S)-

Role

alias

Source

HERB_v2

Preferred

Name

3H-3a,7-Methanoazulene-2,5,8-triol, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, 2,5,8-triacetate, (2S,3aR,4S,5S,7S,8S)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175864

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175864

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101105466

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101105466

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

香附XIANH FU17928-62-03H-3a,7-Methanoazulene-2,5,8-triol, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, 2,5,8-triacetate, (2S,3aR,4S,5S,7S,8S)-CHEBI:175864DTXSID101105466[(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

17928-62-0

Herb

HBIN045106

Tcm Id

707

Pub Chem

101625871131752912

Tcmbank

TCMBANKIN046400

Etcm Ingredient

sugetriol triacetate

Itcmdb Generated

ITX-INGREDIENT-4FD03B629296

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3/t11-,15-,16+,17+,19+,21+/m1/s1

Mol Wt

378.4650000000001

Cas Id

17928-62-0

Smiles

[C@@]1([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@]2(C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]2([H])C([H])([H])[H])[C@]3([H])OC(C([H])([H])[H])=O)C3=C1C( [H])([H])[H]

37 Flag

C Count

Mol Log P

3.183900000000001

N Count

O Count

P Count

S Count

In Ch Ikey

LCYMMMXHRHJXJB-ZHOQLOPFSA-N

Tcm Name

香附

Mol2 Path

/TCM_database/5.理气药(22-22)/香附/structure/sugetriol triacetate.mol2

Num Hdonors

Tcm Name En

XIANH FU

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.426

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](C[C@]13C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C

Num H Acceptors

Canonical Smiles

CC1C(CC2C(C3=C(C(CC13C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C

Herb Alias Names

CHEBI:175864DTXSID101105466[(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate17928-62-03H-3a,7-Methanoazulene-2,5,8-triol, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, 2,5,8-triacetate, (2S,3aR,4S,5S,7S,8S)-

Molecular Weight

378.200

Molecular Volume

271

Molecular Weight

378

Molecular Formula

C21H30O6

Molecular Formula

C21H30O6

Molecular Formula

C21H30O6

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.046

Quantitative Estimate Of Drug Likeness（Qed）

0.426