Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17836
- Core Entity Id
- 22998
- Source Entity Count
- 1
- Preferred Name
- Ecdysterone-3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 5316998
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
- Molecular Formula
- C32H52O12
- Molecular Weight
- 628.7560
- Inchikey
- URJMWFNPCOONII-CNXAWSBNSA-N
- Inchi
- InChI=1S/C32H52O12/c1-29(2,41)8-7-19(34)24(37)16-6-10-32(42)17-11-20(35)18-12-22(43-28-27(40)26(39)25(38)23(14-33)44-28)21(36)13-30(18,3)15(17)5-9-31(16,32)4/h11,15-16,18-19,21-28,33-34,36-42H,5-10,12-14H2,1-4H3/t15?,16?,18?,19?,21?,22?,23-,24?,25-,26+,27-,28-,30?,31?,32?/m1/s1
- Isomeric Smiles
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
- Cas Id
- Ob Score
- 11.3750
- Mol Logp
- -0.7119
- Num H Donors
- 9
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ecdysterone-3-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ecdysterone-3-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ecdysterone-3-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ecdysterone-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ecdysterone-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSV0K
Role
alias
Source
TCMBank
Preferred
No
Name
ecdysterone-3-o-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
ecdysterone-3-o-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneAC1NSV0Kecdysterone-3-o-β-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024788
Npass
NPC77174
Tcmid
309346680
Tcmsp
MOL003843MOL012514
Sym Map
SMIT05856SMIT15216SMIT19179
Pub Chem
5316998
Tcmbank
TCMBANKIN050457
Etcm Ingredient
Ecdysterone-3-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-7EB2676BA7A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O12/c1-29(2,41)8-7-19(34)24(37)16-6-10-32(42)17-11-20(35)18-12-22(43-28-27(40)26(39)25(38)23(14-33)44-28)21(36)13-30(18,3)15(17)5-9-31(16,32)4/h11,15-16,18-19,21-28,33-34,36-42H,5-10,12-14H2,1-4H3/t15?,16?,18?,19?,21?,22?,23-,24?,25-,26+,27-,28-,30?,31?,32?/m1/s1
Mol Wt
628.7560000000004
Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
Mol Log P
-0.7118999999999971
Version
v1,v2
In Ch Ikey
URJMWFNPCOONII-CNXAWSBNSA-N
Ob Score
11.37511.37522511.37522511
Suppress
1
Mol2 Path
/TCM_database/2003_3d_all/2652.mol2
Reference
444
Num Hdonors
9
Drug Likeness
0.163
Num Hacceptors
12
Isomeric Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
Molecule Weight
628.84
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
Molecular Weight
628.350
Molecular Weight
628.84
Molecular Formula
C32H52O12
Molecular Formula
C32H52O12
Num Rotatable Bonds
8
Link Ingredient Id
5856.0
Fda Maximum Daily Dose (Fdamdd)
0.141
Quantitative Estimate Of Drug Likeness（Qed）
0.155