IngredientID 537

(23e,20s)-20,25,26-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

C30H50O5

Relationship Network

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Herb: 1Ingredient: 1Target: 6Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 537
Core Entity Id: 3790
Source Entity Count: 1
Preferred Name: (23e,20s)-20,25,26-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid
Name En
Pubchem Id: 101587184
Smiles Canonical: CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CC=CC(C)(CO)O)O)C)C
Molecular Formula: C30H50O5
Molecular Weight: 490.7250
Inchikey: MOVXCFOJIQLFPC-DBHANZBGSA-N
Inchi: InChI=1S/C30H50O5/c1-20(2)21-11-18-29(6)24(27(21,4)16-13-25(32)33)10-9-22-23(12-17-28(22,29)5)30(7,35)15-8-14-26(3,34)19-31/h8,14,21-24,31,34-35H,1,9-13,15-19H2,2-7H3,(H,32,33)/b14-8+/t21-,22+,23-,24+,26?,27-,28+,29+,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(CO)O)O)C)C
Cas Id
Ob Score
Mol Logp: 5.7330
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 9
Drug Likeness: 0.3090
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(23E,20S)-20,25,26-Trihydroxy-3,4-secodammara-4(28),23-dien- 3-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(23e,20s)-20,25,26-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(23e,20s)-20,25,26-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(23e,20s)-20,25,26-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(23E,20S)-20,25,26-Trihydroxy-3,4-secodammara-4(28),23-dien- 3-oic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004078

Tcmid

21827

Pub Chem

101587184

Tcmbank

TCMBANKIN020505

Etcm Ingredient

(23E,20S)-20,25,26-Trihydroxy-3,4-secodammara-4(28),23-dien- 3-oic acid

Itcmdb Generated

ITX-INGREDIENT-1C907C823CE7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O5/c1-20(2)21-11-18-29(6)24(27(21,4)16-13-25(32)33)10-9-22-23(12-17-28(22,29)5)30(7,35)15-8-14-26(3,34)19-31/h8,14,21-24,31,34-35H,1,9-13,15-19H2,2-7H3,(H,32,33)/b14-8+/t21-,22+,23-,24+,26?,27-,28+,29+,30-/m0/s1

Mol Wt

490.7250000000003

Smiles

CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CC=CC(C)(CO)O)O)C)C

Mol Log P

5.733000000000009

In Ch Ikey

MOVXCFOJIQLFPC-DBHANZBGSA-N

Num Hdonors

Drug Likeness

0.309

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(CO)O)O)C)C

Canonical Smiles

CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CC=CC(C)(CO)O)O)C)C

Molecular Weight

490.370

Molecular Formula

C30H50O5

Molecular Formula

C30H50O5

Molecular Formula

C30H50O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.573

Quantitative Estimate Of Drug Likeness（Qed）

0.309