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
- 22373
- Core Entity Id
- 28052
- Source Entity Count
- 1
- Preferred Name
- Isoanomallotusin
- Name En
- Pubchem Id
- 5318505
- Smiles Canonical
- CC1(CC(CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- PMJUFRYZMSQUQD-SHLGWOPSSA-N
- Inchi
- InChI=1S/C20H32O3/c1-6-18(4)10-13-7-8-20(23)15(19(13,5)12-16(18)22)9-14(21)11-17(20,2)3/h6,13-15,21,23H,1,7-12H2,2-5H3/t13?,14-,15?,18?,19?,20?/m0/s1
- Isomeric Smiles
- CC1(C[C@H](CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4861
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoanomallotusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoanomallotusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoanomallotusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoanomallotusin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030431
Npass
NPC175193
Tcmid
11224
Pub Chem
5318505
Tcmbank
TCMBANKIN008072
Etcm Ingredient
Isoanomallotusin
Itcmdb Generated
ITX-INGREDIENT-CCB185A68EB3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-6-18(4)10-13-7-8-20(23)15(19(13,5)12-16(18)22)9-14(21)11-17(20,2)3/h6,13-15,21,23H,1,7-12H2,2-5H3/t13?,14-,15?,18?,19?,20?/m0/s1
Mol Wt
320.473
Smiles
CC1(CC(CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C
Mol Log P
3.486100000000003
In Ch Ikey
PMJUFRYZMSQUQD-SHLGWOPSSA-N
Num Hdonors
2
Drug Likeness
0.727
Num Hacceptors
3
Isomeric Smiles
CC1(C[C@H](CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C
Canonical Smiles
CC1(CC(CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C
Molecular Weight
320.240
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.816
Quantitative Estimate Of Drug Likeness（Qed）
0.727