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
- 27868
- Core Entity Id
- 34160
- Source Entity Count
- 1
- Preferred Name
- Norarjunolic acid
- Name En
- Pubchem Id
- 101683059
- Smiles Canonical
- CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(CC(C(C3(C)CO)O)O)C
- Molecular Formula
- C29H44O5
- Molecular Weight
- 472.6660
- Inchikey
- HJPHZXZAAUNPTC-SMWAXNCCSA-N
- Inchi
- InChI=1S/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
- Cas Id
- 60393-90-0
- Ob Score
- Mol Logp
- 4.7068
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norarjunolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norarjunolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
norarjunolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2α,3β,23-Trihydroxy-30-noroleana-12,20(29)-dien-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三叶木通
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN YE MU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Akebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2α,3β,23-Trihydroxy-30-noroleana-12,20(29)-dien-28-oic acid三叶木通SAN YE MU TONGThreeleaf Akebia
Cross References
Trusted external identifiers retained for this final record.
Cas
60393-90-0
Herb
HBIN037290HBIN005207HBIN005208
Tcmid
2179621797
Tcm Id
2235
Pub Chem
101683059
Tcmbank
TCMBANKIN020619TCMBANKIN013462TCMBANKIN060109
Etcm Ingredient
2α,3β,23-Trihydroxy-30-noroleana-12,20(29)-dien-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-A827ADB3F41EITX-INGREDIENT-B9277ED688E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1
Mol Wt
472.6660000000002
Cas Id
60393-90-0
Smiles
CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(CC(C(C3(C)CO)O)O)C
Mol Log P
4.706800000000006
In Ch Ikey
HJPHZXZAAUNPTC-SMWAXNCCSA-N
Tcm Name
三叶木通
Tcm Name2
SAN YE MU TONG
Mol2 Path
/TCM_database/2007_3d_all/21813.mol2
Reference
4545
Num Hdonors
4
Tcm Name En
Threeleaf Akebia
Drug Likeness
0.437
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Canonical Smiles
CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(CC(C(C3(C)CO)O)O)C
Molecular Weight
472.320
Molecular Weight
472.66
Molecular Formula
C29H44O5
Molecular Formula
C29H44O5
Molecular Formula
C29H44O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.437