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
- 21570
- Core Entity Id
- 27161
- Source Entity Count
- 1
- Preferred Name
- Holarrhimine
- Name En
- Pubchem Id
- 15559632
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N
- Molecular Formula
- C21H36N2O
- Molecular Weight
- 332.5320
- Inchikey
- ZCBATDUBXUJVRC-LQOGWUMHSA-N
- Inchi
- InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)CO)N
- Cas Id
- Ob Score
- Mol Logp
- 3.2123
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holarrhimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holarrhimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Holarrhimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
holarrhimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),20S)-3,20-Diaminopregn-5-en-18-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),20S)-3,20-Diaminopregn-5-en-18-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,20-Diaminopregn-5-en-18-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
3,20-Diaminopregn-5-en-18-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
468-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
468-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501286868
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501286868
Role
alias
Source
HERB_v2
Preferred
No
Name
Golarrimin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Golarrimin
Role
alias
Source
HERB_v2
Preferred
No
Name
Holarrimin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Holarrimin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregn-5-en-18-ol, 3.beta.,20.alpha.-diamino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregn-5-en-18-ol, 3.beta.,20.alpha.-diamino-
Role
alias
Source
HERB_v2
Preferred
No
Name
ZCBATDUBXUJVRC-LQOGWUMHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZCBATDUBXUJVRC-LQOGWUMHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,8R,9S,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8R,9S,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),20S)-3,20-Diaminopregn-5-en-18-ol3,20-Diaminopregn-5-en-18-ol #468-31-5DTXSID501286868GolarriminHolarriminPregn-5-en-18-ol, 3.beta.,20.alpha.-diamino-ZCBATDUBXUJVRC-LQOGWUMHSA-N[(3S,8R,9S,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029465
Npass
NPC135302
Tcmid
9586
Pub Chem
15559632
Tcmbank
TCMBANKIN006337TCMBANKIN059301
Etcm Ingredient
Holarrhimine
Itcmdb Generated
ITX-INGREDIENT-C8922924BCFB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1
Mol Wt
332.5320000000001
Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N
Mol Log P
3.212300000000001
In Ch Ikey
ZCBATDUBXUJVRC-LQOGWUMHSA-N
Num Hdonors
3
Drug Likeness
0.68
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)CO)N
Canonical Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N
Herb Alias Names
[(3S,8R,9S,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanolGolarriminHolarrimin468-31-5ZCBATDUBXUJVRC-LQOGWUMHSA-NDTXSID5012868683,20-Diaminopregn-5-en-18-ol #(3I(2),20S)-3,20-Diaminopregn-5-en-18-olPregn-5-en-18-ol, 3.beta.,20.alpha.-diamino-
Molecular Weight
332.280
Molecular Weight
332.5 g/mol
Molecular Formula
C21H36N2O
Molecular Formula
C21H36N2O
Molecular Formula
C21H36N2O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.680