ITCMDBv1
IngredientID 2728

[(2s,3r,4r,5r,6s)-2-[(1s)-1-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate

C28H46O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2728
Core Entity Id
6219
Source Entity Count
1
Preferred Name
[(2s,3r,4r,5r,6s)-2-[(1s)-1-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Name En
Pubchem Id
16726037
Smiles Canonical
CC1C(C(C(C(O1)OC(C)(CCC2C(=C)CCC3C2(CCCC3(C)C)C)C=C)OC(=O)C)O)O
Molecular Formula
C28H46O6
Molecular Weight
478.6700
Inchikey
QKJSTDJCPDBOHF-GWMYBZPOSA-N
Inchi
InChI=1S/C28H46O6/c1-9-27(7,34-25-24(33-19(4)29)23(31)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,18,20-25,30-31H,1-2,10-16H2,3-8H3/t18-,20-,21-,22-,23+,24+,25-,27+,28+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@](C)(CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C)OC(=O)C)O)O
Cas Id
Ob Score
36.9620
Mol Logp
4.9250
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.3990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
[(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4As,8As)-5,5,8A-Trimethyl-2-Methylene-Decalin-1-Yl]Ethyl]-1-Methyl-Prop-2-Enoxy]-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-3-Yl] Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4As,8As)-5,5,8A-Trimethyl-2-Methylene-Decalin-1-Yl]Ethyl]-1-Methyl-Prop-2-Enoxy]-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-3-Yl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s,3r,4r,5r,6s)-2-[(1s)-1-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4r,5r,6s)-2-[(1s)-1-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyl-oxan-3-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethyl]-1-methylprop-2-enoxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyl-oxan-3-yl] ethanoate[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetateacetic acid [(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethyl]-1-methylprop-2-enoxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] esteracetic acid [(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006639
Tcmsp
MOL010465
Sym Map
SMIT11515
Pub Chem
16726037
Tcmbank
TCMBANKIN032953
Etcm Ingredient
[(2S,3R,4R,5R,6S)-2-[(1S)-1-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
Itcmdb Generated
ITX-INGREDIENT-3D6B0380F37E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H46O6/c1-9-27(7,34-25-24(33-19(4)29)23(31)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,18,20-25,30-31H,1-2,10-16H2,3-8H3/t18-,20-,21-,22-,23+,24+,25-,27+,28+/m0/s1
Mol Wt
478.6700000000003
Mol Log P
4.925000000000007
Version
v1,v2
In Ch Ikey
QKJSTDJCPDBOHF-GWMYBZPOSA-N
Ob Score
36.96236.96238636.96238616
Suppress
0
Num Hdonors
2
Drug Likeness
0.399
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@](C)(CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C)OC(=O)C)O)O
Molecule Weight
478.74
Canonical Smiles
CC1C(C(C(C(O1)OC(C)(CCC2C(=C)CCC3C2(CCCC3(C)C)C)C=C)OC(=O)C)O)O
Molecular Weight
478.330
Molecular Weight
478.74
Molecular Formula
C28H46O6
Molecular Formula
C28H46O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.173
Quantitative Estimate Of Drug Likeness（Qed）
0.399