Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22786
- Core Entity Id
- 28512
- Source Entity Count
- 1
- Preferred Name
- Isonarthogenin
- Name En
- Pubchem Id
- 52931459
- Smiles Canonical
- CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5(CCC(CO5)CO)C
- Molecular Formula
- C28H46O4
- Molecular Weight
- 446.6720
- Inchikey
- YRUXDYYQHRQPTP-RUYDNTASSA-N
- Inchi
- InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28-/m0/s1
- Isomeric Smiles
- CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@]5(CC[C@H](CO5)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4665
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isonarthogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isonarthogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isonarthogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isonarthogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(25R)-spirost-5-en-3beta,27-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-spirost-5-en-3beta,27-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01080063
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01080063
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(25R)-spirost-5-en-3beta,27-diolLMST01080063
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030970
Npass
NPC156980
Tcmid
11551
Pub Chem
52931459
Tcmbank
TCMBANKIN004475
Etcm Ingredient
Isonarthogenin
Itcmdb Generated
ITX-INGREDIENT-A59A321E24EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28-/m0/s1
Mol Wt
446.6720000000003
Smiles
CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5(CCC(CO5)CO)C
Mol Log P
5.466500000000007
In Ch Ikey
YRUXDYYQHRQPTP-RUYDNTASSA-N
Num Hdonors
2
Drug Likeness
0.563
Num Hacceptors
4
Isomeric Smiles
CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@]5(CC[C@H](CO5)CO)C
Canonical Smiles
CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5(CCC(CO5)CO)C
Herb Alias Names
(25R)-spirost-5-en-3beta,27-diolLMST01080063
Molecular Weight
430.310
Molecular Formula
C27H42O4
Molecular Formula
C28H46O4
Molecular Formula
C28H46O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.910
Quantitative Estimate Of Drug Likeness（Qed）
0.593