ITCMDBv1
IngredientID 7965

(6r)-6-[(1r)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one

C34H48O10

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Herb: 1Ingredient: 1Target: 11Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7965
Core Entity Id
12028
Source Entity Count
1
Preferred Name
(6r)-6-[(1r)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Name En
Pubchem Id
14428176
Smiles Canonical
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC6C(C(C(C(O6)CO)O)O)O
Molecular Formula
C34H48O10
Molecular Weight
616.7480
Inchikey
GHOHERGSBUWNTN-LURIAKTJSA-N
Inchi
InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19-,20-,22-,23+,24-,25+,26+,28+,29-,30+,32+,33-,34-/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
20.7549
Mol Logp
1.9675
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.2110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-1-Oxo-4,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]-2-Hydroxyethyl]-4-Methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-5,6-Dihydropyran-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-1-Oxo-4,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]-2-Hydroxyethyl]-4-Methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-5,6-Dihydropyran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r)-6-[(1r)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r)-6-[(1r)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5,6-dihydropyr
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-5,6-dihydropyra
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1R)-2-hydroxy-1-[(8S,9S,10R,13S,14S,17R)-1-keto-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-5,6-dihydropyran-2-o
Role
alias
Source
TCMBank
Preferred
No
Name
Daturametelin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
daturametelin b
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5,6-dihydropyr(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-5,6-dihydropyra(6R)-6-[(1R)-2-hydroxy-1-[(8S,9S,10R,13S,14S,17R)-1-keto-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-5,6-dihydropyran-2-oDaturametelin b

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012769HBIN022730
Npass
NPC68700
Tcmid
4666
Tcmsp
MOL011496
Sym Map
SMIT12381
Tcm Id
22316
Pub Chem
1442817611968398
Tcmbank
TCMBANKIN004657TCMBANKIN004322
Etcm Ingredient
(6R)-6-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one
Itcmdb Generated
ITX-INGREDIENT-B4606D071B83

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19-,20-,22-,23+,24-,25+,26+,28+,29-,30+,32+,33-,34-/m0/s1
Mol Wt
616.7480000000005
Smiles
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC6C(C(C(C(O6)CO)O)O)O
Mol Log P
1.967500000000002
Version
v1,v2
In Ch Ikey
GHOHERGSBUWNTN-LURIAKTJSA-N
Ob Score
20.75486920.7548691620.755
Suppress
0
Num Hdonors
5
Drug Likeness
0.211
Num Hacceptors
10
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
616.82
Canonical Smiles
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
616.320
Molecular Weight
616.82
Molecular Formula
C34H48O10
Molecular Formula
C34H48O10
Molecular Formula
C34H48O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.267