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
- 13357
- Core Entity Id
- 18015
- Source Entity Count
- 1
- Preferred Name
- Caesalmin g
- Name En
- Pubchem Id
- 102019674
- Smiles Canonical
- CC1(CCC(C2(C1(CC3C4C2CC5=C(C4C(=O)O3)C=CO5)O)C)O)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- NSXNSJSUAMXKCX-QQUVXZFBSA-N
- Inchi
- InChI=1S/C20H26O5/c1-18(2)6-4-14(21)19(3)11-8-12-10(5-7-24-12)15-16(11)13(25-17(15)22)9-20(18,19)23/h5,7,11,13-16,21,23H,4,6,8-9H2,1-3H3/t11-,13-,14-,15+,16-,19-,20+/m0/s1
- Isomeric Smiles
- C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3991
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesalmin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesalmin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caesalmin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesalmin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
374907-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
374907-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465832
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-9-one374907-47-8CHEMBL465832
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019274
Tcmid
2869
Pub Chem
10201967410936915
Tcmbank
TCMBANKIN038291
Etcm Ingredient
Caesalmin G
Itcmdb Generated
ITX-INGREDIENT-6089A63A08BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-18(2)6-4-14(21)19(3)11-8-12-10(5-7-24-12)15-16(11)13(25-17(15)22)9-20(18,19)23/h5,7,11,13-16,21,23H,4,6,8-9H2,1-3H3/t11-,13-,14-,15+,16-,19-,20+/m0/s1
Mol Wt
346.4230000000001
Smiles
CC1(CCC(C2(C1(CC3C4C2CC5=C(C4C(=O)O3)C=CO5)O)C)O)C
Mol Log P
2.399100000000001
In Ch Ikey
NSXNSJSUAMXKCX-QQUVXZFBSA-N
Mol2 Path
/TCM_database/2007_3d_all/02869.mol2
Reference
3089
Num Hdonors
2
Drug Likeness
0.705
Num Hacceptors
5
Isomeric Smiles
C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O
Canonical Smiles
CC1(CCC(C2(C1(CC3C4C2CC5=C(C4C(=O)O3)C=CO5)O)C)O)C
Herb Alias Names
(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-9-one(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-9-oneCHEMBL465832374907-47-8
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.705