Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21562
- Core Entity Id
- 27152
- Source Entity Count
- 1
- Preferred Name
- Holantosine a
- Name En
- Pubchem Id
- 101967079
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC56C4(CCC5C(OC6)(C)O)O)C)OC)N
- Molecular Formula
- C28H47NO6
- Molecular Weight
- 493.6850
- Inchikey
- XPLAXRSHXHPUNS-SQBDURDDSA-N
- Inchi
- InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23-,24+,25-,26-,27-,28-/m0/s1
- Isomeric Smiles
- CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3CC[C@@]56[C@@]4(CC[C@@H]5[C@@](OC6)(C)O)O)C)OC)N
- Cas Id
- Ob Score
- Mol Logp
- 3.3414
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holantosine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holantosine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Holantosine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
holantosine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229139
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229139
Role
alias
Source
HERB_v2
Preferred
No
Name
Holantosine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holantosine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
holantosine c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diolCHEBI:229139Holantosine C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029457HBIN029459
Npass
NPC95639
Tcmid
95789580
Pub Chem
10196707911972366101306836
Tcmbank
TCMBANKIN001784TCMBANKIN008437
Etcm Ingredient
Holantosine AHolantosine C
Itcmdb Generated
ITX-INGREDIENT-318B67215AC7ITX-INGREDIENT-46A280B92C95
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23-,24+,25-,26-,27-,28-/m0/s1
Mol Wt
493.6850000000004
Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC56C4(CCC5C(OC6)(C)O)O)C)OC)N
Mol Log P
3.341400000000002
In Ch Ikey
XPLAXRSHXHPUNS-SQBDURDDSA-N
Num Hdonors
3
Drug Likeness
0.518
Num Hacceptors
7
Isomeric Smiles
CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3CC[C@@]56[C@@]4(CC[C@@H]5[C@@](OC6)(C)O)O)C)OC)N
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC56C4(CCC5C(OC6)(C)O)O)C)OC)N
Herb Alias Names
CHEBI:229139(2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Molecular Weight
493.340
Molecular Weight
493.7 g/mol
Molecular Formula
C28H47NO6
Molecular Formula
C28H47NO6
Molecular Formula
C28H47NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.518