Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22952
- Core Entity Id
- 28699
- Source Entity Count
- 1
- Preferred Name
- Isorhodeasapogenin
- Name En
- Pubchem Id
- 52931443
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
- Molecular Formula
- C27H44O4
- Molecular Weight
- 432.6450
- Inchikey
- NCLLSOCDVMFDSK-XSSAKHEISA-N
- Inchi
- InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 4.7646
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorhodeasapogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorhodeasapogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhodeasapogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isorhodeasapogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1beta,3beta,5beta,25R)-Spirostan-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1beta,3beta,5beta,25R)-Spirostan-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5beta-spirostan-1beta,3beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5beta-spirostan-1beta,3beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
472-10-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
472-10-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70680631
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70680631
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080032
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01080032
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1beta,3beta,5beta,25R)-Spirostan-1,3-diol(25R)-5beta-spirostan-1beta,3beta-diol472-10-6DTXSID70680631LMST01080032
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031185
Npass
NPC188309
Tcmid
11671
Pub Chem
52931443
Tcmbank
TCMBANKIN004487
Etcm Ingredient
Isorhodeasapogenin
Itcmdb Generated
ITX-INGREDIENT-F63AB9344722
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Mol Wt
432.6450000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
Mol Log P
4.764600000000005
In Ch Ikey
NCLLSOCDVMFDSK-XSSAKHEISA-N
Num Hdonors
2
Drug Likeness
0.579
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
Herb Alias Names
(25R)-5beta-spirostan-1beta,3beta-diol472-10-6DTXSID70680631LMST01080032(1beta,3beta,5beta,25R)-Spirostan-1,3-diol
Molecular Weight
432.320
Molecular Weight
432.6 g/mol
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.769
Quantitative Estimate Of Drug Likeness（Qed）
0.579