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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26569
- Core Entity Id
- 32721
- Source Entity Count
- 1
- Preferred Name
- Momorcharaside b
- Name En
- Pubchem Id
- 131828
- Smiles Canonical
- CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
- Molecular Formula
- C36H62O10
- Molecular Weight
- 654.8820
- Inchikey
- BQQVUJRUVFZIJJ-MCUCJKLQSA-N
- Inchi
- InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19+,21-,22+,23?,24?,25-,26+,27-,28+,29+,30+,31-,34+,35+,36-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2664
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Momorcharaside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Momorcharaside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Momorcharaside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
momorcharaside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
134886-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
134886-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188039
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188039
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,9beta,10alpha,22S,23R,24R)-22,23,24,25-tetrahydroxy-9-methyl-19-norlanost-5-en-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,9beta,10alpha,22S,23R,24R)-22,23,24,25-tetrahydroxy-9-methyl-19-norlanost-5-en-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol134886-64-9CHEBI:188039beta-D-Glucopyranoside, (3beta,9beta,10alpha,22S,23R,24R)-22,23,24,25-tetrahydroxy-9-methyl-19-norlanost-5-en-3-yl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035647
Tcmid
14900
Pub Chem
13182873744218
Tcmbank
TCMBANKIN025910
Etcm Ingredient
Momorcharaside B
Itcmdb Generated
ITX-INGREDIENT-A54CA49B46DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19+,21-,22+,23?,24?,25-,26+,27-,28+,29+,30+,31-,34+,35+,36-/m0/s1
Mol Wt
654.8820000000004
Smiles
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
Mol Log P
2.266400000000002
In Ch Ikey
BQQVUJRUVFZIJJ-MCUCJKLQSA-N
Num Hdonors
8
Drug Likeness
0.181
Num Hacceptors
10
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O
Canonical Smiles
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
Herb Alias Names
134886-64-9(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrolCHEBI:188039beta-D-Glucopyranoside, (3beta,9beta,10alpha,22S,23R,24R)-22,23,24,25-tetrahydroxy-9-methyl-19-norlanost-5-en-3-yl
Molecular Weight
654.430
Molecular Weight
654.9 g/mol
Molecular Formula
C36H62O10
Molecular Formula
C36H62O10
Molecular Formula
C36H62O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.181