ITCMDBv1
IngredientID 3956

3beta,21beta-dihydroxyserrat-14-en-29-ol

C37H62N2O33S

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3956
Core Entity Id
7584
Source Entity Count
1
Preferred Name
3beta,21beta-dihydroxyserrat-14-en-29-ol
Name En
Pubchem Id
91860419
Smiles Canonical
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)OC5C(C(C(C(O5)CO)O)OS(=O)(=O)O)O
Molecular Formula
C37H62N2O33S
Molecular Weight
1094.9510
Inchikey
ONWZXSUQUOLELS-ALTPWQLXSA-N
Inchi
InChI=1S/C37H62N2O33S/c1-9(46)38-18-28(69-34-24(55)30(72-73(60,61)62)21(52)13(5-42)65-34)20(51)12(4-41)64-33(18)68-27-15(7-44)66-35(67-26-14(6-43)63-32(57)23(54)22(26)53)25(56)31(27)71-37(36(58)59)2-10(47)17(39-16(49)8-45)29(70-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-57H,2-8H2,1H3,(H,38,46)(H,39,49)(H,58,59)(H,60,61,62)/t10-,11+,12+,13+,14+,15+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31+,32?,33-,34-,35-,37-/m0/s1
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OS(=O)(=O)O)O
Cas Id
Ob Score
Mol Logp
-13.6317
Num H Donors
20
Num H Acceptors
31
Num Rotatable Bonds
21
Drug Likeness
0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-beta,21-beta-Dihydroxyserrat-14-en-29-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,21beta-dihydroxyserrat-14-en-29-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,21beta-dihydroxyserrat-14-en-29-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:147962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:147962
Role
alias
Source
HERB_v2
Preferred
No
Name
Gal3S(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)Glc
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gal3S(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)Glc
Role
alias
Source
HERB_v2
Preferred
No
Name
WURCS=2.0/5,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b3-c2_b4-d1_d3-e1
Role
alias
Source
HERB_v2
Preferred
No
Name
WURCS=2.0/5,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b3-c2_b4-d1_d3-e1
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-beta,21-beta-Dihydroxyserrat-14-en-29-ol3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranoseCHEBI:147962Gal3S(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)GlcWURCS=2.0/5,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b3-c2_b4-d1_d3-e1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008061
Tcmid
6120
Pub Chem
91860419
Etcm Ingredient
3-beta,21-beta-Dihydroxyserrat-14-en-29-ol
Itcmdb Generated
ITX-INGREDIENT-F76D54CBA35B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H62N2O33S/c1-9(46)38-18-28(69-34-24(55)30(72-73(60,61)62)21(52)13(5-42)65-34)20(51)12(4-41)64-33(18)68-27-15(7-44)66-35(67-26-14(6-43)63-32(57)23(54)22(26)53)25(56)31(27)71-37(36(58)59)2-10(47)17(39-16(49)8-45)29(70-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-57H,2-8H2,1H3,(H,38,46)(H,39,49)(H,58,59)(H,60,61,62)/t10-,11+,12+,13+,14+,15+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31+,32?,33-,34-,35-,37-/m0/s1
Mol Wt
1094.951000000001
Mol Log P
-13.63170000000003
In Ch Ikey
ONWZXSUQUOLELS-ALTPWQLXSA-N
Num Hdonors
20
Drug Likeness
0.047
Num Hacceptors
31
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OS(=O)(=O)O)O
Canonical Smiles
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)OC5C(C(C(C(O5)CO)O)OS(=O)(=O)O)O
Herb Alias Names
CHEBI:147962Gal3S(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)Glc3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranoseWURCS=2.0/5,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b3-c2_b4-d1_d3-e1
Molecular Weight
458.380
Molecular Formula
C30H50O3
Molecular Formula
C37H62N2O33S
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.415