IngredientID 8201

7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane

C32H52O6

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8201
Core Entity Id: 12289
Source Entity Count: 1
Preferred Name: 7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane
Name En
Pubchem Id: 5322043
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@]([H])([C@@]([H])([C@]2([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C3([H] )[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]([H])(O[H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C32H52O6
Molecular Weight: 532.7620
Inchikey: QUARCAYGECBTQS-UTNYUIOZSA-N
Inchi: InChI=1S/C32H52O6/c1-18(33)37-26-12-13-30(6)23-10-9-22-20(21-15-19(38-27(21)35)17-28(2,3)36)11-14-31(22,7)32(23,8)25(34)16-24(30)29(26,4)5/h10,19-22,24-27,34-36H,9,11-17H2,1-8H3/t19-,20?,21?,22?,24?,25?,26+,27+,30-,31?,32+/m1/s1
Isomeric Smiles: CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]3(C2=CCC4C3(CCC4C5C[C@@H](O[C@@H]5O)CC(C)(C)O)C)C)O)C
Cas Id
Ob Score: 10.9400
Mol Logp: 5.3786
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.3320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7Alpha,21S,25-Trihydroxy-3Beta-Acetoxy-21S,23R-Epoxy-9(11)-En-Dammarane

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7alpha,21S,25-Trihydroxy-3beta-acetoxy-21S,23R-epoxy-9(11)-en-dammarane

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7alpha,21S,25-Trihydroxy-3beta-acetoxy-21S,23R-epoxy-9(11)-en-dammarane

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

香港樫木

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG GANG JIAN MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hongkong PenciIwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane

Role

alias

Source

TCMBank

Preferred

Name

7α,21s,25-trihydroxy-3β-acetoxy-21s,23r-epoxy-9(11)-en-dammarane

Role

alias

Source

TCMBank

Preferred

Name

AC1NT14F

Role

alias

Source

TCMBank

Preferred

Name

[(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

香港樫木XIANG GANG JIAN MUHongkong PenciIwood7α,21s,25-trihydroxy-3β-acetoxy-21s,23r-epoxy-9(11)-en-dammaraneAC1NT14F[(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013032

Npass

NPC234106

Tcmid

2166832110

Tcmsp

MOL003882

Sym Map

SMIT05888SMIT19514

Pub Chem

5322043

Tcmbank

TCMBANKIN046023

Etcm Ingredient

7alpha,21S,25-Trihydroxy-3beta-acetoxy-21S,23R-epoxy-9(11)-en-dammarane

Itcmdb Generated

ITX-INGREDIENT-B4AF6FCAEB9E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C32H52O6/c1-18(33)37-26-12-13-30(6)23-10-9-22-20(21-15-19(38-27(21)35)17-28(2,3)36)11-14-31(22,7)32(23,8)25(34)16-24(30)29(26,4)5/h10,19-22,24-27,34-36H,9,11-17H2,1-8H3/t19-,20?,21?,22?,24?,25?,26+,27+,30-,31?,32+/m1/s1

Mol Wt

532.7620000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@]([H])([C@@]([H])([C@]2([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C3([H] )[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]([H])(O[H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

Mol Log P

5.378600000000008

Version

v1,v2

In Ch Ikey

QUARCAYGECBTQS-UTNYUIOZSA-N

Ob Score

10.9410.94031910.94031937

Suppress

Tcm Name

香港樫木

Tcm Name2

XIANG GANG JIAN MU

Mol2 Path

/TCM_database/2003_3d_all/8544.mol2

Reference

422

Num Hdonors

Tcm Name En

Hongkong PenciIwood

Drug Likeness

0.332

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]3(C2=CCC4C3(CCC4C5C[C@@H](O[C@@H]5O)CC(C)(C)O)C)C)O)C

Molecule Weight

532.84

Canonical Smiles

CC(=O)OC1CCC2(C(C1(C)C)CC(C3(C2=CCC4C3(CCC4C5CC(OC5O)CC(C)(C)O)C)C)O)C

Molecular Weight

532.380

Molecular Weight

532.84

Molecular Formula

C32H52O6

Molecular Formula

C32H52O6

Molecular Formula

C32H52O6

Num Rotatable Bonds

Link Ingredient Id

5888.0

Fda Maximum Daily Dose (Fdamdd)

0.957

Quantitative Estimate Of Drug Likeness（Qed）

0.332