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
- 22465
- Core Entity Id
- 28155
- Source Entity Count
- 1
- Preferred Name
- Isocarneagenin
- Name En
- Pubchem Id
- 5318525
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)CO
- Molecular Formula
- C27H44O5
- Molecular Weight
- 448.6440
- Inchikey
- SMWGITAKOUTXKQ-XHMGVMJFSA-N
- Inchi
- InChI=1S/C27H44O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)12-21-19-5-4-17-10-18(29)11-23(30)26(17,3)20(19)7-8-25(21,24)2/h15-24,28-30H,4-14H2,1-3H3/t15?,16?,17-,18-,19?,20?,21?,22?,23-,24?,25?,26?,27?/m1/s1
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CC[C@H]5C4([C@@H](C[C@@H](C5)O)O)C)C)OC16CCC(CO6)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.7370
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocarneagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocarneagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocarneagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isocarneagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030552
Npass
NPC84633
Tcmid
11304
Pub Chem
5318525
Tcmbank
TCMBANKIN006136
Etcm Ingredient
Isocarneagenin
Itcmdb Generated
ITX-INGREDIENT-B203C9D89585
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)12-21-19-5-4-17-10-18(29)11-23(30)26(17,3)20(19)7-8-25(21,24)2/h15-24,28-30H,4-14H2,1-3H3/t15?,16?,17-,18-,19?,20?,21?,22?,23-,24?,25?,26?,27?/m1/s1
Mol Wt
448.6440000000003
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)CO
Mol Log P
3.737000000000004
In Ch Ikey
SMWGITAKOUTXKQ-XHMGVMJFSA-N
Num Hdonors
3
Drug Likeness
0.57
Num Hacceptors
5
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CC[C@H]5C4([C@@H](C[C@@H](C5)O)O)C)C)OC16CCC(CO6)CO
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)CO
Molecular Weight
448.320
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.570